Nonane, 2,2,4,4,6,8,8-heptamethyl- (CED0187757)

Record Information
Version1.0
Creation Date2016-05-19 05:03:50 UTC
Update Date2026-08-19 17:53:05 UTC
SynCED IDCED0187757
Secondary Accession Numbers
  • CHEM015781
Identification
Common NameNonane, 2,2,4,4,6,8,8-heptamethyl-
ClassSmall Molecule
Description
Nonane, 2,2,4,4,6,8,8-heptamethyl- is an organic compound with the formula $\text{C}_{16}\text{H}_{34}$ and an average molecular weight of 226.45 g/mol. Nonane, 2,2,4,4,6,8,8-heptamethyl- belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds. In industrial applications, this compound is used as a fragrance. It has been identified in four recorded sources, including food contact materials used in food, food processing, and cookware, as well as electrical and electronic equipment such as power cables, fixed capacitors and their manufacture, and superconductive or hyperconductive conductors cables or transmission lines. Recorded exposure routes for the substance include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
HeptamethylnonaneChEBI
IsocetaneChEBI
IsohexadecaneMeSH
Chemical FormulaC16H34
Average Molecular Mass226.448 g/mol
Monoisotopic Mass226.266 g/mol
CAS Registry Number4390-04-9
IUPAC Name2,2,4,4,6,8,8-heptamethylnonane
Traditional Nameisocetane
SMILESCC(CC(C)(C)C)CC(C)(C)CC(C)(C)C
InChI IdentifierInChI=1S/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3
InChI KeyVCLJODPNBNEBKW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • 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 Effects
  • colorless colour ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0002 g/LALOGPS
logP7.22ALOGPS
logP6.51ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity74.83 m³·mol⁻¹ChemAxon
Polarizability30.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0390000000-7ac15ce3a2174cd2f050Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-3960000000-cc201cb894c675d9aa86Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000t-9500000000-07ea31030b8fd161c6a9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-3de7dc68a103479fb836Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-3e8d680c868f63423ee9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6u-3970000000-5fb9728ff6f709888910Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
6579.0 Log mg/kg [3700:12000]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
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
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 EquipmentPubChem
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 EquipmentPubChem
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 EquipmentPubChem
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentPubChem
CEDs000536Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines?Superconductive or hyperconductive conductors, including cables and transmission lines, are materials that exhibit zero electrical resistance under specific conditions, typically at low temperatures.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
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 productsPubChem
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 productsPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
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 processingPubChem
CEDs000717Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.Paper, pulp & fiber productsPubChem
CEDs000720Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.Paper, pulp & fiber productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
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 productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
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 structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.15 Low confidence
Statistical Significance
0.0192
Supporting Reference Compounds
1
E-value
149.86
Click to view 3D structureLeucine aminopeptidaseQ29571Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.143
Applicability Domain
0.143 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
1
E-value
17.2825
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)
Prediction Confidence Score
0.135
Applicability Domain
0.135 Low confidence
Statistical Significance
0.0167
Supporting Reference Compounds
1
E-value
129.852
AP2-associated protein kinase 1 structureClick to view 3D structureAP2-associated protein kinase 1Q2M2I8HumansPredicted (SEA)
Prediction Confidence Score
0.134
Applicability Domain
0.151 Low confidence
Statistical Significance
0.9838
Supporting Reference Compounds
161
E-value
7658.96
BMP-2-inducible protein kinase structureClick to view 3D structureBMP-2-inducible protein kinaseQ9NSY1HumansPredicted (SEA)
Prediction Confidence Score
0.133
Applicability Domain
0.151 Low confidence
Statistical Significance
0.9812
Supporting Reference Compounds
148
E-value
7638.25
Click to view 3D structureCitron Rho-interacting kinaseO14578HumansPredicted (SEA)
Prediction Confidence Score
0.133
Applicability Domain
0.151 Low confidence
Statistical Significance
0.9761
Supporting Reference Compounds
115
E-value
7598.55
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.132
Applicability Domain
0.143 Low confidence
Statistical Significance
0.6789
Supporting Reference Compounds
40
E-value
5285.18
MAP kinase-interacting serine/threonine-protein kinase 1 structureClick to view 3D structureMAP kinase-interacting serine/threonine-protein kinase 1Q9BUB5HumansPredicted (SEA)
Prediction Confidence Score
0.131
Applicability Domain
0.151 Low confidence
Statistical Significance
0.9787
Supporting Reference Compounds
142
E-value
7619.41
Cyclin-G-associated kinase structureClick to view 3D structureCyclin-G-associated kinaseO14976HumansPredicted (SEA)
Prediction Confidence Score
0.13
Applicability Domain
0.151 Low confidence
Statistical Significance
0.9879
Supporting Reference Compounds
180
E-value
7690.41
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.128
Applicability Domain
0.143 Low confidence
Statistical Significance
0.9992
Supporting Reference Compounds
1498
E-value
7778.62
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.128
Applicability Domain
0.135 Low confidence
Statistical Significance
0.9985
Supporting Reference Compounds
451
E-value
7773.4
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.124
Applicability Domain
0.135 Low confidence
Statistical Significance
0.9987
Supporting Reference Compounds
593
E-value
7774.57
MAP kinase-interacting serine/threonine-protein kinase 2 structureClick to view 3D structureMAP kinase-interacting serine/threonine-protein kinase 2Q9HBH9HumansPredicted (SEA)
Prediction Confidence Score
0.123
Applicability Domain
0.136 Low confidence
Statistical Significance
0.9962
Supporting Reference Compounds
550
E-value
7755.65
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.123
Applicability Domain
0.135 Low confidence
Statistical Significance
0.9992
Supporting Reference Compounds
506
E-value
7778.38
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.122
Applicability Domain
0.129 Low confidence
Statistical Significance
0.9898
Supporting Reference Compounds
203
E-value
7705.91
AP2-associated protein kinase 1 structureClick to view 3D structureAP2-associated protein kinase 1Q3UHJ0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.122
Applicability Domain
0.13 Low confidence
Statistical Significance
0.7577
Supporting Reference Compounds
14
E-value
5898.71
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)
Prediction Confidence Score
0.121
Applicability Domain
0.151 Low confidence
Statistical Significance
0.9983
Supporting Reference Compounds
811
E-value
7771.61
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.121
Applicability Domain
0.129 Low confidence
Statistical Significance
0.9947
Supporting Reference Compounds
297
E-value
7743.9
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)
Prediction Confidence Score
0.12
Applicability Domain
0.152 Low confidence
Statistical Significance
0.8567
Supporting Reference Compounds
42
E-value
6669.65
Click to view 3D structureDelta(14)-sterol reductaseB4FS76Zea maysPredicted (SEA)
Prediction Confidence Score
0.12
Applicability Domain
0.171 Low confidence
Statistical Significance
0.106
Supporting Reference Compounds
6
E-value
825.046
Click to view 3D structureBeta-2 adrenergic receptorQ28044Bos taurusPredicted (SEA)
Prediction Confidence Score
0.118
Applicability Domain
0.135 Low confidence
Statistical Significance
0.5194
Supporting Reference Compounds
16
E-value
4043.33
Click to view 3D structureCycloeucalenol cycloisomeraseB6TK44Zea maysPredicted (SEA)
Prediction Confidence Score
0.118
Applicability Domain
0.171 Low confidence
Statistical Significance
0.1178
Supporting Reference Compounds
6
E-value
917.142
Click to view 3D structureHomeodomain-interacting protein kinase 4Q8NE63HumansPredicted (SEA)
Prediction Confidence Score
0.118
Applicability Domain
0.136 Low confidence
Statistical Significance
0.997
Supporting Reference Compounds
478
E-value
7761.72
Myosin light chain kinase 2, skeletal/cardiac muscle structureClick to view 3D structureMyosin light chain kinase 2, skeletal/cardiac muscleQ9H1R3HumansPredicted (SEA)
Prediction Confidence Score
0.118
Applicability Domain
0.125 Low confidence
Statistical Significance
0.9886
Supporting Reference Compounds
94
E-value
7696.49
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.118
Applicability Domain
0.118 Low confidence
Statistical Significance
0.0419
Supporting Reference Compounds
1
E-value
325.877
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIsocetane
Chemspider IDNot Available
ChEBI ID131383
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available