3,5,5-Trimethylhexanoic acid
Properties
- Molecular formula
- C9H18O2
- Molar mass
- 158.24 g/mol
- Exact mass
- 158.1307 Da
- Boiling point
- 80–85 °C (at 3 Torr)
- logP
- 2.53Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 3
Hazards
Danger
- H302 Harmful if swallowed98.5% of notifiers
- H315 Causes skin irritation39% of notifiers
- H318 Causes serious eye damage37.8% of notifiers
- H319 Causes serious eye irritation61.3% of notifiers
Aggregated from 870 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P501
Identifiers
CAS number
3302-10-1SMILES
CC(CC(=O)O)CC(C)(C)CInChIKey
OILUAKBAMVLXGF-UHFFFAOYSA-NInChI
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Hexanoic acid, 3,5,5-trimethyl-
- 3,5,5-Trimethyl-n-hexanoic acid
- 3,5,5-Trimethylcaproic acid
- Kyowanoic N
- NSC 52185
Work with 3,5,5-Trimethylhexanoic acid
Similar compounds
3-Methylglutaric acid626-51-765 % similar
3-Methylpentanoic acid105-43-162 % similar
(S)-3-Methyl-pentanoic acid1730-92-362 % similar
3,5,5-Trimethylhexanoyl peroxide3851-87-461 % similar
3,5,5-Trimethylhexanoyl chloride36727-29-458 % similar
(+-)-3-Methyladipic acid3058-01-355 % similar
tert-Butyl peroxy-3,5,5-trimethylhexanoate13122-18-453 % similar
2,2,4,6,6-Pentamethylheptane13475-82-650 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds