2-Methylheptane (CHEM002470)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2009-07-30 17:58:19 UTC
Update Date2026-04-03 10:28:38 UTC
Accession NumberCHEM002470
Identification
Common Name2-Methylheptane
ClassSmall Molecule
Description2-Methylheptane is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (4)
Contaminant Sources
  • FooDB Chemicals
  • T3DB toxins
Contaminant Type
  • Food Toxin
  • Gasoline Additive/Component
  • Industrial/Workplace Toxin
  • Natural Compound
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H18
Average Molecular Mass114.229 g/mol
Monoisotopic Mass114.141 g/mol
CAS Registry Number592-27-8
IUPAC Name2-methylheptane
Traditional Name2-methylheptane
SMILESCCCCCC(C)C
InChI IdentifierInChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
InChI KeyJVSWJIKNEAIKJW-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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceColorless liquid.
Experimental Properties
PropertyValue
Melting Point-108.9°C
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-8f0a0db80b2d392156d2Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-08fr-9500000000-8dc4ccd54074b689f7f8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-8f0a0db80b2d392156d2Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-08fr-9500000000-8dc4ccd54074b689f7f8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-9000000000-3ac39d39c864c1d86279Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-59c5a6cc1c63977dcff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9800000000-d08313792f25c62d7c8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b56503622abe930906baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-de4ccc0beb543af81ccaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-df236d0bc2474951cad5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bta-9200000000-4bed65c810dbd81a9081Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-e85376f8875d5d8518a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-74b8b30d2742a1feaa52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0cka-9100000000-ad5e1d5233f6ef7508e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-37c7c57b5dd490632f41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-e314cb6eaa7aa53861a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-8e44fd029070b3142f09Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-2128b66eca82b6eaf5afSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureOral (3) ; inhalation (3) ; dermal (3)
Mechanism of ToxicityPetroleum distillates are central nervous system depressants and cause pulmonary damage. (2)
MetabolismVolatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (2)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesOctanes may be found in gasoline. (4)
Minimum Risk LevelNot Available
Health EffectsPetroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (2, 5)
SymptomsPetroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Petroleum distillates are also irritating to the skin. (1)
TreatmentTreatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (2)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0061915
FooDB IDFDB007018
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Methylheptane
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID11594
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Tschirkov F, Gross P, Krause E, Jonas D: [Hemodynamic effect of 2-amino-6-methylheptane-(+)-camphor-10-sulfonate. Studies in the anesthesized dog]. Arch Kreislaufforsch. 1971 Jul-Aug;65(3):162-9.
2. Oelkers HA: [On the pharmacology of 2-amino-6-methylheptane-(+)-camphor-10-sulfonate]. Arzneimittelforschung. 1967 Jan;17(1):25-8.
3. Becker KH, Dorner J: [Circulation experiments in dogs with 2-amino-6-methylheptane-(+)-camphor-10-sulfonate]. Arzneimittelforschung. 1967 Jan;17(1):28-32.
4. KONO C: [Pharmacological action of 2-amino-6-hydroxy-6-methylheptane]. Nihon Yakurigaku Zasshi. 1961 Jul 20;57:399-412.
5. LEIMDORFER A: The effect of pentamethylentetrazol (metrazol) and 2-methylamine-6-hydroxy-6-methylheptane (aranthol) on the respiratory and cardiovascular disturbances in pentothal sodium intoxication. Arch Int Pharmacodyn Ther. 1952 Apr;89(3):302-10.
6. HEY DH, MORRIS DS: The synthesis of 2-cyclohexyl-6-methylheptane. J Chem Soc. 1948 Jan;16:48.
7. FELLOWS EJ: The pharmacology of 2-amino-6-methylheptane. J Pharmacol Exp Ther. 1947 Aug;90(4):351-8.
8. Wikipedia: http://en.wikipedia.org/wiki/2-Methylheptane
9. Klaus-Diether Wiese, 'Method for producing 6-methylheptane-2-one and the use thereof.' U.S. Patent US20040249218, issued December 09, 2004.: http://www.google.ca/patents/US20040249218