cis-Aconitic acid

C₆H₆O₆CAS 585-84-2174.11 g/mol

Open in Covalent MOL file

Alkene Carboxylic 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 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 4
Double bonds: ZE/Z, in SMILES order

Hazards

Warning

H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

585-84-2

SMILES

O=C(O)/C=C(/CC(=O)O)C(=O)O

InChIKey

GTZCVFVGUGFEME-IWQZZHSRSA-N

InChI

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

6 names

1-Propene-1,2,3-tricarboxylic acid, (1Z)-
1-Propene-1,2,3-tricarboxylic acid, (Z)-
(1Z)-1-Propene-1,2,3-tricarboxylic acid
(Z)-Aconitic acid
NSC 227901
(Z)-Prop-1-ene-1,2,3-tricarboxylic acid

Work with cis-Aconitic 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 Isotope patternExact mass and the mass spectrum pattern

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.

Aconitic acid499-12-7Stereo not defined trans-Aconitic acid4023-65-8Stereo not defined

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.

All similar compounds

Same formula

Isocitric acid lactone4702-32-3 Dehydroascorbic acid490-83-5 Benzenehexol608-80-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook