Compound: ISOBUTYRIC ACID
SMILES: O=C(O)C(C)C
InChIKey: KQNPFQTWMSNSAP-UHFFFAOYSA-N
Synonyms: ISOBUTYRIC ACID, 2-Methylpropanoic acid, 79-31-2, Isobutanoic acid, Isopropylformic acid, Dimethylacetic acid, Iso-butyric acid, Propanoic acid, 2-methyl-, Cenex RP b2, alpha-Methylpropanoic acid, alpha-Methylpropionic acid, Acetic acid, dimethyl-, Propionic acid, 2-methyl-, 2-METHYL-PROPIONIC ACID, Kyselina isomaselna, Isobuttersaeure, i-Butyric acid, 2-methyl-propanoic acid, FEMA No. 2222, alpha-isobutyric acid, 2,2-dimethylacetic acid, DTXSID4021636, 8LL210O1U0, NSC-62780, DTXCID601636, CHEBI:16135, 2-methpropanoic acid, RefChem:5915, 201-195-7, 2-Methylpropionic acid, Isobutanoate, Isobutyric acid (natural), Tenox IBP-2, Kyselina isomaselna [Czech], iso-C3H7COOH, Methylpropanoic acid, 2-, Tenox IBP-2 Grain Pr., .alpha.-Methylpropanoic acid, methylpropanoic acid, MFCD00002658, NSC 62780, .alpha.-Methylpropionic acid, i-butyrate, iso-Butyrate, 2-Methylpropionate, Isobutyric acid [UN2529]  [Flammable liquid], ALQ, Caswell No. 503AA, HSDB 5228, EINECS 201-195-7, UN2529, EPA Pesticide Chemical Code 101502, BRN 0635770, Dimethylacetate, Isopropylformate, UNII-8LL210O1U0, AI3-24260, a-Methylpropanoate, a-Methylpropionate, 1iup, methylpropionic acid, 2-Methylpropionsaeure, alpha-Methylpropanoate, alpha-Methylpropionate, Tenox EBP 2, Tenox IBP 2, a-Methylpropanoic acid, a-Methylpropionic acid, Isobutyric acid, 99%, 2-methyl propanoic acid, 2-Propanecarboxylic acid, isopropyl carboxylic acid, ISOPROPYLFORMIC-ACID, bmse000439, EC 201-195-7, SCHEMBL3662, SCHEMBL28612, ISOBUTYRIC ACID [MI], 4-02-00-00843 (Beilstein Handbook Reference), ISOBUTYRIC ACID [FCC], SCHEMBL127653, SCHEMBL233754, SCHEMBL342617, WLN: QVY1&1, ISOBUTYRIC ACID [FHFI], CHEMBL108778, GTPL1060, SCHEMBL6050280, SCHEMBL7570234, SCHEMBL10815842, SCHEMBL10857351, SCHEMBL28235734, Isobutyric Acid, Standard For Gc, EBA05408, NSC62780, STR03465, Isobutyric acid, analytical standard, Tox21_201207, EBC-04355, LMFA01020071, STL146521, 2-METHYLPROPANOIC ACID [HSDB], AKOS000118733, Isobutyric acid, >=99%, FCC, FG, DB02531, FI46255, UN 2529, CAS-79-31-2, NCGC00248957-01, NCGC00258759-01, Isobutyric acid, puriss. p.a., >=99.5%, NS00008728, EN300-19272, Isobutyric acid, natural, >=99%, FCC, FG, C02632, Q415062, F2191-0099, Z104473380, Isobutyric acid, certified reference material, TraceCERT(R), InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6
Theoretical properties:
molecular_formula: C4H8O2
molecular_weight: 88.11 g/mol
exact_mass: 88.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Pungent odor like that of butyric acid, but not as unpleasant
boiling_point: 309 °F at 760 mmHg (USCG, 1999)
melting_point: -51 °F (USCG, 1999)
density: 0.949 at 68 °F (USCG, 1999) - Less dense than water; will float
flash_point: 132 °F (NFPA, 2010)
vapor_pressure: 1.81 [mmHg]
Descriptions:
pubchem: Isobutyric acid is a branched fatty acid comprising propanoic acid carrying a methyl branch at C-2. It has a role as a volatile oil component, a plant metabolite and a Daphnia magna metabolite. It is a fatty acid 4:0, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isobutyrate.
chebi: A branched fatty acid comprising propanoic acid carrying a methyl branch at C-2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isobutyric acid, also known as 2-methylpropanoic acid or isobutanoic acid, is a carboxylic acid with structural formula (CH3)2CHCOOH. It is an isomer of butyric acid. It is classified as a short-chain fatty acid. Deprotonation or esterification gives derivatives called isobutyrates.
Isobutyric acid is a colorless liquid with a somewhat unpleasant odor.  It is soluble in water and organic solvents.  It is found naturally in carobs (Ceratonia siliqua), in vanilla, and in the root of Arnica dulcis, and as an ethyl ester in croton oil.