Compound: Pivalic acid
SMILES: O=C(O)C(C)(C)C
InChIKey: IUGYQRQAERSCNH-UHFFFAOYSA-N
Synonyms: Pivalic acid, 75-98-9, Trimethylacetic acid, 2,2-DIMETHYLPROPANOIC ACID, 2,2-Dimethylpropionic acid, Neopentanoic acid, tert-Pentanoic acid, Propanoic acid, 2,2-dimethyl-, Versatic 5, Kyselina pivalova, alpha,alpha-Dimethylpropionic acid, 2,2-dimethyl-propanoic acid, DTXSID8026432, 813RE8BX41, NSC-65449, DTXCID106432, CHEBI:45133, RefChem:174621, 200-922-5, Acetic acid, trimethyl-, 2,2-dimethyl-propionic acid, Dimethylpropionic acid, acide pivalique, acido pivalico, Kyselina 2,2-dimethylpropionova, Neovaleric acid, Propionic acid, 2,2-dimethyl-, NSC 65449, tert-C4H9COOH, MFCD00004194, acide 2,2-dimethylpropanoique, pivalicacid, .alpha.,.alpha.-Dimethylpropionic acid, Kyselina pivalova [Czech], HSDB 5211, EINECS 200-922-5, BRN 0969480, Kyselina 2,2-dimethylpropionova [Czech], Pivalinsaeure, Pivalinsaure, pivaloic acid, UNII-813RE8BX41, AI3-04165, PivOH, PIV, trimethyl acetic acid, trimethyl-acetic acid, Pivalic acid, 99%, tert-Butyl carboxylic acid, PIVALIC ACID [MI], EC 200-922-5, SCHEMBL3613, 2,2,-dimethylpropionic acid, 2,2,2-trimethylacetic acid, SCHEMBL28015, 4-02-00-00908 (Beilstein Handbook Reference), SCHEMBL128632, CHEMBL322719, orb3021385, SCHEMBL4318862, SCHEMBL4648822, WLN: QVX1&1&1, Pivalic acid (ACD/Name 4.0), CS-D1464, MSK15160, NSC65449, STR05697, Tox21_200425, LMFA01020073, STL264139, AKOS000119013, CAS-75-98-9, NCGC00248606-01, NCGC00257979-01, BP-30032, 2,2-DIMETHYLPROPANOIC ACID [HSDB], NS00006690, P0461, EN300-21285, D78007, F218406, Q421509, F2191-0097, InChI=1/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7
Theoretical properties:
molecular_formula: C5H10O2
molecular_weight: 102.13 g/mol
exact_mass: 102.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless cyrstals
color: Colorless cyrstals
boiling_point: 325 to 327 °F at 760 mmHg (USCG, 1999)
melting_point: 91 to 95 °F (USCG, 1999)
density: 0.905 at 122 °F (USCG, 1999) - Less dense than water; will float
solubility: Very soluble in ethanol, ethyl ether
flash_point: 147.2 °F (USCG, 1999)
vapor_pressure: 1.82 [mmHg]
Descriptions:
pubchem: Pivalic acid is a branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position. It is a short-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of a pivalate.
chebi: A branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position.
chembl: PIVALATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pivalic acid is a carboxylic acid with a molecular formula of (CH3)3CCO2H. This colourless, odoriferous organic compound is solid at room temperature. Two abbreviations for pivalic acid are t-BuC(O)OH and PivOH. The pivalyl or pivaloyl group is abbreviated t-BuC(O).
Pivalic acid is an isomer of valeric acid, the other two isomers of it are 2-methylbutanoic acid and 3-methylbutanoic acid.