xi-p-Menth-3-en-1-ol (CED0088004)

Record Information
Version1.0
Creation Date2016-05-26 02:39:21 UTC
Update Date2026-04-04 19:23:43 UTC
SynCED IDCED0088004
Secondary Accession Numbers
  • CHEM031442
Identification
Common Namexi-p-Menth-3-en-1-ol
ClassSmall Molecule
Description
xi-p-Menth-3-en-1-ol (C10H18O) is an organic compound with an average molecular weight of 154.25 g/mol. xi-p-Menth-3-en-1-ol belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This substance is found in or released from 11 recorded sources across several categories. Within household cleaning and consumer products, it is associated with soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and tobacco smoke filters. In the context of food, food processing, and cookware, it is identified in food contact materials. Additionally, it is linked to electrical and electronic equipment, specifically antennas, conductors or conductive bodies characterised by the conductive materials, electrodes, fixed capacitors and their manufacture, and gas filled discharge tubes with solid cathode. Recorded exposure routes for this compound include inhalation, oral, and touch.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC10H18O
Average Molecular Mass154.249 g/mol
Monoisotopic Mass154.136 g/mol
CAS Registry Number586-82-3
IUPAC Name1-methyl-4-(propan-2-yl)cyclohex-3-en-1-ol
Traditional Name4-isopropyl-1-methylcyclohex-3-en-1-ol
SMILESCC(C)C1=CCC(C)(O)CC1
InChI IdentifierInChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,8,11H,5-7H2,1-3H3
InChI KeyXJWZDXFFNOMMTD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.92 g/LALOGPS
logP2.91ALOGPS
logP2.17ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)18.87ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.46 m³·mol⁻¹ChemAxon
Polarizability18.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-053r-9400000000-594c99fea4e283e4cb10Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-053r-9400000000-594c99fea4e283e4cb10Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-01qj-9500000000-2e61a039c17f04c98779Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-01wr-9320000000-483f9b88c1a26038ae63Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-1900000000-e679f54393d4ff52000dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-7900000000-ea90c18bff5be14bd88dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ldi-9200000000-6263f82f5480d08ae196Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-f580a91cdb4a67b32f83Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-97564e39e8a9cf5a525bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0k9i-4900000000-1eecded776e21b8bcfbdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-053j-9800000000-aea756c8fd1b85010c1fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001l-9100000000-c55540f2a97fe0f000ddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-9000000000-bbd2ee7f8288536c57ecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-d2363ae8d4dbdcccda80Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-49ee54964f54dd0edd89Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-1070-9400000000-ec1f5f4ee1f194def2e7Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2982.0 Log mg/kg [1700:5300]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentNot Available
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentNot Available
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot Available
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsNot Available
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureGlucose-6-phosphate 1-dehydrogenaseQ9GRG7Trypanosoma bruceiPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.245 Low confidence
Statistical Significance
0.0031
Supporting Reference Compounds
2
E-value
23.8997
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.245 Low confidence
Statistical Significance
0.0088
Supporting Reference Compounds
33
E-value
68.5073
Click to view 3D structureNuclear hormone receptor isoform AA0A0K0EQJ4Strongyloides stercoralisPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
0.0024
Supporting Reference Compounds
1
E-value
18.5281
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.245 Low confidence
Statistical Significance
0.0064
Supporting Reference Compounds
21
E-value
50.1349
NPC1-like intracellular cholesterol transporter 1 structureClick to view 3D structureNPC1-like intracellular cholesterol transporter 1Q9UHC9HumansPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.245 Low confidence
Statistical Significance
0.0043
Supporting Reference Compounds
13
E-value
33.7866
Androgen receptor structureClick to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.2 Low confidence
Statistical Significance
0.0792
Supporting Reference Compounds
73
E-value
616.488
Oxysterol-binding protein 1 structureClick to view 3D structureOxysterol-binding protein 1P22059HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.197 Low confidence
Statistical Significance
0.0036
Supporting Reference Compounds
9
E-value
28.0257
Click to view 3D structureOxysterol-binding protein 2Q969R2HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.197 Low confidence
Statistical Significance
0.0036
Supporting Reference Compounds
7
E-value
27.9479
Click to view 3D structureEukaryotic elongation factor 2 kinaseP70531Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.192 Low confidence
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.2705
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.206 Low confidence
Statistical Significance
0.796
Supporting Reference Compounds
451
E-value
6196.64
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.194 Low confidence
Statistical Significance
0.3323
Supporting Reference Compounds
76
E-value
2586.62
Click to view 3D structurePH domain leucine-rich repeat-containing protein phosphatase 1O60346HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.208 Low confidence
Statistical Significance
8.80e-04
Supporting Reference Compounds
2
E-value
6.85073
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.2 Low confidence
Statistical Significance
0.8576
Supporting Reference Compounds
593
E-value
6676.35
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.2 Low confidence
Statistical Significance
0.5489
Supporting Reference Compounds
201
E-value
4273.14
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.2 Low confidence
Statistical Significance
0.0216
Supporting Reference Compounds
40
E-value
168.31
Secretory phospholipase A2 receptor structureClick to view 3D structureSecretory phospholipase A2 receptorQ13018HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.186 Low confidence
Statistical Significance
4.00e-04
Supporting Reference Compounds
1
E-value
3.11397
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.197 Low confidence
Statistical Significance
0.4782
Supporting Reference Compounds
102
E-value
3722.44
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.245 Low confidence
Statistical Significance
0.2762
Supporting Reference Compounds
54
E-value
2150.35
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.2 Low confidence
Statistical Significance
0.5348
Supporting Reference Compounds
154
E-value
4163.06
Click to view 3D structureProstaglandin reductase 1P97584Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.184 Low confidence
Statistical Significance
2.40e-04
Supporting Reference Compounds
1
E-value
1.86838
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.196 Low confidence
Statistical Significance
0.6227
Supporting Reference Compounds
174
E-value
4847.75
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.2 Low confidence
Statistical Significance
0.5877
Supporting Reference Compounds
146
E-value
4575.59
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.218 Low confidence
Statistical Significance
0.9825
Supporting Reference Compounds
1538
E-value
7648.84
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.191 Low confidence
Statistical Significance
0.7177
Supporting Reference Compounds
297
E-value
5587.32
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.191 Low confidence
Statistical Significance
0.678
Supporting Reference Compounds
208
E-value
5277.87
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0038025
FooDB IDFDB017235
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10984
ChEBI IDNot Available
PubChem Compound ID11468
Kegg Compound IDNot Available
YMDB IDYMDB16066
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available