(+-)-2-Methylbutyrate (CED0006377)

Record Information

Version

1.0

Creation Date

2026-04-05 10:55:40 UTC

Update Date

2026-04-17 16:48:38 UTC

Accession Number

CHEM099659

Identification

Common Name

(+-)-2-Methylbutyrate

Class

Small Molecule

Description

(+)-2-Methylbutyrate is an organic compound with the formula C5H10O2 and an average molecular weight of 102.13 g/mol. (+)-2-Methylbutyrate belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This compound has been recorded as being found in or released from the preparation of vinegar. Regarding its biological activity, it is associated with one protein target: 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase (cumD).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₁₀O₂

Average Molecular Mass

102.133 g/mol

Monoisotopic Mass

102.068 g/mol

CAS Registry Number

32231-50-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC[C@@H](C)C(O)=O

InChI Identifier

InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1

InChI Key

WLAMNBDJUVNPJU-SCSAIBSYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-056r-9000000000-2909ffab0f5a63851edf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-8900000000-5805fdbaf903d5c4fd44	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9100000000-2c0ab483ea6c382d58eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-4194aff1e660af5a6473	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1900000000-f75d538fe0cfd19adf2b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-9600000000-fa809749116e6af5c680	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-dd705ef710503eacd311	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
2654.0	Log mg/kg	[1500:4700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	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	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	0.389246
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	3.11397
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	2.64687
Click to view 3D structure	D-alanyl-D-alanine dipeptidase	Q06241	Enterococcus faecium	Predicted (SEA)	0.622794
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	3.03612
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	8.64126
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	10.7432
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	35.8106
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	8.64126
Click to view 3D structure	Glutamate receptor 1	P19490	Rattus norvegicus	Predicted (SEA)	35.11
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	8.48557
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	3.97031
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	3.58106
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	3.34752
Click to view 3D structure	Metabotropic glutamate receptor 1	Q13255	Humans	Predicted (SEA)	30.6726
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)	6.92858
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	Q13002	Humans	Predicted (SEA)	4.35956
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	7.31783
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	200.384
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	278.856
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	212.373
Click to view 3D structure	Glutamate transporter homolog	O59010	Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)	Predicted (SEA)	5.52729
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	5.91654
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	324.398
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	433.62