(Z)-4-HEPTEN-1-OL (CED0040174)

Record Information
Version1.0
Creation Date2016-05-19 02:08:03 UTC
Update Date2026-04-04 19:38:23 UTC
Accession NumberCHEM005923
Identification
Common Name(Z)-4-HEPTEN-1-OL
ClassSmall Molecule
Description
(Z)-4-HEPTEN-1-OL belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the chemical formula C7H14O and an average molecular weight of 114.19 g/mol. Industrially, the compound is utilized as a fragrance, as well as a flavouring and nutrient. It is found in or released from three recorded sources related to household cleaning and consumer products, specifically pipe accessories, other smoking requisites, and non electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-Hepten-1-olHMDB
(Z)-Hept-4-en-1-olHMDB
cis-4-Hepten-1-olHMDB
cis-Hept-4-enolHMDB
FEMA 3841HMDB
Chemical FormulaC7H14O
Average Molecular Mass114.186 g/mol
Monoisotopic Mass114.104 g/mol
CAS Registry Number6191-71-5
IUPAC Name(4Z)-hept-4-en-1-ol
Traditional Name(4Z)-hept-4-en-1-ol
SMILESCC\C=C/CCCO
InChI IdentifierInChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3/b4-3-
InChI KeyCUKAXHVLXKIPKF-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility4.6 g/LALOGPS
logP2.2ALOGPS
logP1.78ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)16.96ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.05 m³·mol⁻¹ChemAxon
Polarizability14.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00kf-9000000000-5f0b089ab3d9b17c874cNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00di-9300000000-9b3a43a0c3157b73edaeNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-9600000000-5ebabbce69fa179cf481Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9100000000-9da4cc1b7cf566350e83Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-5c6cd219ca768307a65aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-3900000000-147995100faf4fbe0668Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9700000000-779417137bbbc1173d11Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0007-9000000000-b3bbf24571cd907c1e71Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-87ba7764343ecec4c93fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dj-9800000000-b6b4c7ea1f0abf188c79Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-8397b2f94d20a68b102fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0apl-9000000000-5fab0f12e5bc502ec867Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066r-9000000000-386a2a37c07e2a300972Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052o-9000000000-f1bac7c875ed599ff4b8Not 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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2753.0Log mg/kg[1500:4900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
597ChemosterilantsAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)0.0778492
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)0.544945
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)26.313
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)36.667
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)26.0795
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)11.9109
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)35.11
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)2.95827
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)117.786
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)65.549
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)117.163
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)128.918
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)81.8974
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)41.3379
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)12.2223
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)45.2304
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)179.131
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)43.1285
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)159.669
Click to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1P08487Bos taurusPredicted (SEA)29.6606
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)692.002
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)65.6269
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)5.60514
Click to view 3D structureTransient receptor potential cation channel subfamily V member 1O35433Rattus norvegicusPredicted (SEA)98.4793
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)459.155
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031405
FooDB IDFDB003479
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4519030
ChEBI IDNot Available
PubChem Compound ID5367536
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM