(+-)-3-Methyladipic acid
Properties
- Molecular formula
- C7H12O4
- Molar mass
- 160.17 g/mol
- Exact mass
- 160.0736 Da
- Melting point
- 101 °C
- Boiling point
- 220–222 °C (at 18 Torr)
- logP
- 0.96Crippen estimate
- Polar surface area
- 74.6 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 5
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation97.8% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
3058-01-3SMILES
CC(CCC(=O)O)CC(=O)OInChIKey
SYEOWUNSTUDKGM-UHFFFAOYSA-NInChI
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- (±)-3-Methyladipic acid
- Hexanedioic acid, 3-methyl-
- Adipic acid, β-methyl-
- 3-Methylhexanedioic acid
- β-Methyladipic acid
- 3-Methyladipic acid
- NSC 22069
- 3-Methyl-1,6-Hexanedioic acid
Work with (+-)-3-Methyladipic acid
Similar compounds
3-Methylglutaric acid626-51-771 % similar
3-Methyl-heptanoic acid53663-30-263 % similar
4-Methyloctanoic acid54947-74-961 % similar
3-Methylpentanoic acid105-43-161 % similar
(S)-3-Methyl-pentanoic acid1730-92-361 % similar
4-Methylnonanoic acid45019-28-159 % similar
4-Methylpentanoic acid646-07-159 % similar
Citronellic acid502-47-658 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.