Record Information
Version1.0
Creation date2010-04-08 22:07:24 UTC
Update date2019-11-26 03:01:25 UTC
Primary IDFDB007018
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylheptane
Description2-methylheptane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methylheptane is considered to be a hydrocarbon lipid molecule. 2-methylheptane can be found in black elderberry, which makes 2-methylheptane a potential biomarker for the consumption of this food product. 2-methylheptane can be found primarily in saliva. 2-methylheptane is a non-carcinogenic (not listed by IARC) potentially toxic compound. 2-methylheptane is a branched alkane isomeric to octane. Its structural formula is (CH3)2CH(CH2)4CH3 . Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration (A600) (T3DB).
CAS Number540-84-1
Structure
Thumb
Synonyms
SynonymSource
Dimethylhexanebiospider
Heptane, 2-methyl-biospider
Hexane, dimethyl-biospider
Isooctanebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0046 g/LALOGPS
logP4.71ALOGPS
logP3.86ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.56 m³·mol⁻¹ChemAxon
Polarizability16.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H18
IUPAC name2-methylheptane
InChI IdentifierInChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
InChI KeyJVSWJIKNEAIKJW-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(C)C
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
Classification
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 Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-108.9 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-2128b66eca82b6eaf5afSpectrum
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-9800000000-24fa3ff739ff064312abSpectrum
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-8900000000-5b42adf83e422cffefb6Spectrum
GC-MS2-Methylheptane, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-8f0a0db80b2d392156d2Spectrum
GC-MS2-Methylheptane, non-derivatized, GC-MS Spectrumsplash10-08fr-9500000000-8dc4ccd54074b689f7f8Spectrum
GC-MS2-Methylheptane, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-8f0a0db80b2d392156d2Spectrum
GC-MS2-Methylheptane, non-derivatized, GC-MS Spectrumsplash10-08fr-9500000000-8dc4ccd54074b689f7f8Spectrum
Predicted GC-MS2-Methylheptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05bf-9000000000-3ac39d39c864c1d86279Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-59c5a6cc1c63977dcff0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9800000000-d08313792f25c62d7c8dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b56503622abe930906baSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-de4ccc0beb543af81ccaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-df236d0bc2474951cad5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bta-9200000000-4bed65c810dbd81a9081Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-e85376f8875d5d8518a4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-74b8b30d2742a1feaa52Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cka-9100000000-ad5e1d5233f6ef7508e5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-37c7c57b5dd490632f41Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-e314cb6eaa7aa53861a3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-8e44fd029070b3142f09Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11594
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID2-METHYLHEPTANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).