5-Methylhexanoic acid
Properties
- Molecular formula
- C7H14O2
- Molar mass
- 130.19 g/mol
- Exact mass
- 130.0994 Da
- Density
- 0.914 g/mL (at 20 °C)
- Melting point
- below −25 °C
- Boiling point
- 216 °C
- logP
- 1.90Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 4
Hazards
Danger
- H314 Causes severe skin burns and eye damage12.5% of notifiers
- H318 Causes serious eye damage87.5% of notifiers
Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501
Identifiers
CAS number
628-46-6SMILES
CC(C)CCCC(=O)OInChIKey
MHPUGCYGQWGLJL-UHFFFAOYSA-NInChI
InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
6 names
- Hexanoic acid, 5-methyl-
- Caproic acid, δ-methyl-
- Isoenanthic acid
- 5-Methylhexylic acid
- 5-Methylcaproic acid
- NSC 1075
Work with 5-Methylhexanoic 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
Isooctanoic acid25103-52-088 % similar
Isononanoic acid26896-18-484 % similar
Isostearic acid2724-58-584 % similar
4-Methylpentanoic acid646-07-175 % similar
Isopropyl triisostearoyl titanate61417-49-066 % similar
Cyclohexanebutanoic acid4441-63-859 % similar
Glutaric acid110-94-157 % similar
Adipic acid124-04-957 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.