trans-Aconitic acid
Properties
- Molecular formula
- C6H6O6
- Molar mass
- 174.11 g/mol
- Exact mass
- 174.0164 Da
- Melting point
- 173 °C
- logP
- -0.44Crippen estimate
- Polar surface area
- 111.9 Ų
- H-bond donors / acceptors
- 3 / 3
- Rotatable bonds
- 4
Hazards
Warning
- H315 Causes skin irritation50% of notifiers
- H319 Causes serious eye irritation50% of notifiers
- H335 May cause respiratory irritation42.9% of notifiers
Aggregated from 14 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
4023-65-8SMILES
O=C(O)/C=C(CC(=O)O)C(=O)OInChIKey
GTZCVFVGUGFEME-HNQUOIGGSA-NInChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- 1-Propene-1,2,3-tricarboxylic acid, (1E)-
- 1-Propene-1,2,3-tricarboxylic acid, (E)-
- Aconitic acid, trans-
- (1E)-1-Propene-1,2,3-tricarboxylic acid
- trans-1-Propene-1,2,3-tricarboxylic acid
- (E)-Aconitic acid
- (E)-1-Propene-1,2,3-tricarboxylic acid
- (1E)-Prop-1-ene-1,2,3-tricarboxylic acid
Work with trans-Aconitic acid
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Oxaloacetic acid328-42-747 % similar
Citraconic acid498-23-744 % similar
Mesaconic acid498-24-844 % similar
Itaconic acid97-65-444 % similar
Malonic acid141-82-242 % similar
Aconitic anhydride6318-55-442 % similar
Glutaconic acid1724-02-339 % similar
Acetonedicarboxylic acid542-05-238 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.