4-Methylpentanoic acid
Properties
- Molecular formula
- C6H12O2
- Molar mass
- 116.16 g/mol
- Exact mass
- 116.0837 Da
- Density
- 0.9392 g/mL (at 0 °C)
- Melting point
- −33 °C
- Boiling point
- 200.5 °C
- logP
- 1.51Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 3
Hazards
Danger
- H311 Toxic in contact with skin98% of notifiers
- H314 Causes severe skin burns and eye damage96.5% of notifiers
- H318 Causes serious eye damage86% of notifiers
Aggregated from 1,591 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P262, P264, P264+P265, P270, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P361+P364, P363, P405, P501
Identifiers
CAS number
646-07-1SMILES
CC(C)CCC(=O)OInChIKey
FGKJLKRYENPLQH-UHFFFAOYSA-NInChI
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- Pentanoic acid, 4-methyl-
- Valeric acid, 4-methyl-
- Isocaproic acid
- 4-Methylvaleric acid
- 4,4-Dimethylbutanoic acid
- Isobutylacetic acid
- Isohexanoic acid
- Isohexoic acid
- NSC 4126
Work with 4-Methylpentanoic acid
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
5-Methylhexanoic acid628-46-675 % similar
Isooctanoic acid25103-52-072 % similar
Isononanoic acid26896-18-469 % similar
Isostearic acid2724-58-569 % similar
(+-)-3-Methyladipic acid3058-01-359 % similar
3-Methylbutanoic acid503-74-258 % similar
2-Methylglutaric acid18069-17-557 % similar
Isopropyl triisostearoyl titanate61417-49-055 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.