2-METHYLHEPTANOIC ACID (CED0025162)

Record Information

Version

1.0

Creation Date

2016-05-19 02:15:43 UTC

Update Date

2026-08-24 17:08:47 UTC

Accession Number

CHEM006599

Identification

Common Name

2-METHYLHEPTANOIC ACID

Class

Small Molecule

Description

2-METHYLHEPTANOIC ACID belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the chemical formula C8H16O2 and an average molecular weight of 144.21 g/mol. Industrially, the compound is utilized as a fragrance, as well as a nutrient and flavouring agent. It is found in or released from ten recorded sources across various categories. Within household cleaning and consumer products, it is associated with bleaching agents, perfumes within detergents and soaps, soap detergents, cigar cigarettes, and tobacco smoke filters. In the context of electrical and electronic equipment, it is detected in coils, antennas, hybrid capacitors, and electrically stimulated smoking devices. Additionally, it is present in food, food processing, and cookware, specifically within fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylheptanoate	Generator
2-Methyl-heptanoic acid	HMDB
2-Methylenanthic acid	HMDB
alpha-Methylheptanoic acid	HMDB
Amylmethylacetic acid	HMDB
FEMA 2706	HMDB
Methylamylacetic acid	HMDB

Chemical Formula

C₈H₁₆O₂

Average Molecular Mass

144.211 g/mol

Monoisotopic Mass

144.115 g/mol

CAS Registry Number

1188-02-9

IUPAC Name

2-methylheptanoic acid

Traditional Name

2-methylheptanoic acid

SMILES

CCCCCC(C)C(O)=O

InChI Identifier

InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChI Key

NKBWMBRPILTCRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Branched fatty acids (LMFA01020391 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.46 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	5.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.25 m³·mol⁻¹	ChemAxon
Polarizability	17.12 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-054o-9100000000-ffba3906f567b38fbb09	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-060d-9200000000-059185e9bb952a65f7f2	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-4900000000-6e4d49649b0292db0880	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9300000000-6807278cec676b13f821	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-9aad5ab9a4aacf80e05e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1900000000-457d186ffe8b0f5c0902	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-9700000000-a6678d7cd0ce1d3fc264	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0592-9000000000-adf2beb1c8b940c6eed6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9200000000-eaee1ece903bee69a83c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-c06bf0b4f292d8df300a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-de4960ff1c6b7b91b27f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-91a6d7eda80533c9e0fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2900000000-2fbceea9921f94d18eea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-d948d5d95ae14e701f57	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2424.0	Log mg/kg	[1400:4300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	0.467095
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	11.7552
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	16.2705
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	23.9776
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	9.03051
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	46.8652
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	1.63483
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	Palmitoyltransferase ZDHHC2	Q9UIJ5	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	5.29375
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	0.622794
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	4.9045
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	77.0707
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	6.30579
Click to view 3D structure	Palmitoyltransferase ZDHHC7	Q9NXF8	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	2.25763
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	92.7184
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	9.26406
Click to view 3D structure	Arginase	Q8I384	Plasmodium falciparum	Predicted (SEA)	2.17978
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	6.22794
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	2.49118
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	50.9912
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	38.1461
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	23.8997
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	3.58106