Showing Compound 2-Methylheptane (FDB007018)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:24 UTC

Update date

2019-11-26 03:01:25 UTC

Primary ID

FDB007018

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylheptane

Description

2-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 Number

540-84-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.0046 g/L	ALOGPS
logP	4.71	ALOGPS
logP	3.86	ChemAxon
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	38.56 m³·mol⁻¹	ChemAxon
Polarizability	16.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H18

IUPAC name

2-methylheptane

InChI Identifier

InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3

InChI Key

JVSWJIKNEAIKJW-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(C)C

Average Molecular Weight

114.2285

Monoisotopic Molecular Weight

114.140850576

Classification

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000604 )
a steroid (CPD-13681 )

Ontology

Physiological effect

Health effect:

Health condition:

Respiratory, thoracic and mediastinal disorders:

Cough

Gastrointestinal disorders:

Psychiatric disorders:

Depression

Ingestion

Biological location:

Biofluid and excreta:

Saliva

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	-108.9 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-2128b66eca82b6eaf5af	2014-09-20	View Spectrum
GC-MS	2-Methylheptane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-8f0a0db80b2d392156d2	Spectrum
GC-MS	2-Methylheptane, non-derivatized, GC-MS Spectrum	splash10-08fr-9500000000-8dc4ccd54074b689f7f8	Spectrum
GC-MS	2-Methylheptane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-8f0a0db80b2d392156d2	Spectrum
GC-MS	2-Methylheptane, non-derivatized, GC-MS Spectrum	splash10-08fr-9500000000-8dc4ccd54074b689f7f8	Spectrum
Predicted GC-MS	2-Methylheptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05bf-9000000000-3ac39d39c864c1d86279	Spectrum
Predicted GC-MS	2-Methylheptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2900000000-59c5a6cc1c63977dcff0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-9800000000-d08313792f25c62d7c8d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-b56503622abe930906ba	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-de4ccc0beb543af81cca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-df236d0bc2474951cad5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bta-9200000000-4bed65c810dbd81a9081	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-e85376f8875d5d8518a4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-74b8b30d2742a1feaa52	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0cka-9100000000-ad5e1d5233f6ef7508e5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-37c7c57b5dd490632f41	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-e314cb6eaa7aa53861a3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-8e44fd029070b3142f09	2021-09-22	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11594

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

2-METHYLHEPTANE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound 2-Methylheptane (FDB007018)

Structure for FDB007018 (2-Methylheptane)