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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:08 UTC

Update Date

2021-10-13 06:02:25 UTC

HMDB ID

HMDB0029701

Secondary Accession Numbers

HMDB29701

Metabolite Identification

Common Name

2-Methyloctacosane

Description

2-Methyloctacosane, also known as isononacosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methyloctacosane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 2-Methyloctacosane.

Structure

MOL SDF PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-octacosane	HMDB
Isononacosane	HMDB

Chemical Formula

C₂₉H₆₀

Average Molecular Weight

408.7867

Monoisotopic Molecular Weight

408.46950192

IUPAC Name

2-methyloctacosane

Traditional Name

2-methyloctacosane

CAS Registry Number

1560-98-1

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3

InChI Key

YGCGPCUUTAKOEU-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.

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 (LMFA11000349 )

Ontology

Ingestion

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	413.00 to 414.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3.2e-10 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	15.981 (est)	The Good Scents Company Information System

Experimental Spectral Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.8e-06 g/L	ALOGPS
logP	10^(10.89) g/L	ALOGPS
logP	10^(13.2) g/L	ChemAxon
logS	10^(-8) g/L	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	135.18 m³·mol⁻¹	ChemAxon
Polarizability	61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Spectral Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	212.873	31661259
DarkChem	[M-H]-	214.194	31661259

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000891

KNApSAcK ID

C00052546

Chemspider ID

452835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519147

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1514551

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Methyloctacosane (HMDB0029701)

MOL for HMDB0029701 (2-Methyloctacosane)

3D MOL for HMDB0029701 (2-Methyloctacosane)

3D SDF for HMDB0029701 (2-Methyloctacosane)

3D-SDF for HMDB0029701 (2-Methyloctacosane)

PDB for HMDB0029701 (2-Methyloctacosane)

3D PDB for HMDB0029701 (2-Methyloctacosane)

SMILES for HMDB0029701 (2-Methyloctacosane)

INCHI for HMDB0029701 (2-Methyloctacosane)

Structure for HMDB0029701 (2-Methyloctacosane)

3D Structure for HMDB0029701 (2-Methyloctacosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices