Compound: 4-Methylvaleric acid
SMILES: O=C(O)CCC(C)C
InChIKey: FGKJLKRYENPLQH-UHFFFAOYSA-N
Synonyms: 4-Methylvaleric acid, 4-METHYLPENTANOIC ACID, Isocaproic acid, 646-07-1, Isohexanoic acid, Pentanoic acid, 4-methyl-, Isobutylacetic acid, Valeric acid, 4-methyl-, FEMA No. 3463, 4G4U8JA28T, NSC-4126, DTXSID8060951, CHEBI:74903, RefChem:791685, DTXCID7044342, 211-464-0, 4-methyl-pentanoic acid, 4-METHYL VALERIC ACID, 4,4-Dimethylbutanoic acid, 4-Methyl-n-valeric acid, Isohexoic acid, MFCD00002803, 3-Methylbutane-1-carboxylic acid, NSC 4126, 4-methyl-Valeric acid, 4-Methylpentanoic acid-1-13C, Isohexanoate, Isohexoate, 4-Methylvalerate, 4-Methylvaleric Acid (Isocaproic Acid), 4-methyl-Valerate, 4-methyl-pentanoate, 4-methyl-n-valerate, 4,4-Dimethylbutanoate, 4MV, EINECS 211-464-0, BRN 1741912, UNII-4G4U8JA28T, AI3-04161, iso-caproic acid, Pentanoic-2,2,3,3,4,5,5,5-d8acid-d,4-(methyl-d3)-(9ci), 4-methyl pentanoic acid, 4,4-dimethylbutyric acid, bmse000625, 4-Methylpentanoic-d12 acid, 4-METHYLPENTANOICACID, SCHEMBL25603, 4-Methylvaleric acid, 99%, 4-02-00-00944 (Beilstein Handbook Reference), SCHEMBL125682, SCHEMBL276784, orb1307125, orb3141157, SCHEMBL1823198, SCHEMBL2393412, SCHEMBL6179882, SCHEMBL7094052, SCHEMBL8383913, WLN: QV2Y1&1, CHEMBL1230308, NSC4126, HMS1732H05, REA28757, EBC-47452, LMFA01020076, MSK163107, SBB065829, STL168053, 4-METHYLPENTANOIC ACID [FCC], 4-METHYLPENTANOIC ACID [FHFI], AKOS000121502, CS-W016598, DB03993, FM35595, HY-W015882, LS-13180, SY001693, DB-003511, 4-Methylpentanoic acid, >=98%, FCC, FG, M0457, M0750, NS00021311, S6278, ST45029000, EN300-16604, C21399, F002770, Q19597905, Z56347204, InChI=1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8, 4-Methylpentanoic acid, NSC 4126, 4-Methylvaleric acid, Isobutylacetic acid,4-Methylpentanoic acid, Isocaproic acid, Isohexanoic acid, 4,4-Dimethylbutanoic acid, Valeric acid, 4-methyl- (6CI,8CI), Isohexoic acid
Theoretical properties:
molecular_formula: C6H12O2
molecular_weight: 116.16 g/mol
exact_mass: 116.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 199.00 to 201.00 °C. @ 760.00 mm Hg
melting_point: -33 °C
density: 0.919-0.926
solubility: 1 ml in 1 ml 95% alcohol (in ethanol)
vapor_pressure: 0.44 [mmHg]
Descriptions:
pubchem: Isocaproic acid is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol. It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isocaproate.
chebi: A methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 α-hydroxycholesterol
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isocaproic acid, also known as 4-methylpentanoic acid or 4-methylvaleric acid, is a carboxylic acid of five carbons with methyl substitution at the fourth carbon.