Itaconic acid
Properties
- Molecular formula
- C5H6O4
- Molar mass
- 130.10 g/mol
- Exact mass
- 130.0266 Da
- Density
- 1.63 g/mL
- Melting point
- 162–164 °C (decomposes)
- Boiling point
- 108 °C
- Water solubility
- 83.3 g/L
- logP
- 0.10Crippen estimate
- Polar surface area
- 74.6 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 3
Hazards
Danger
- H315 Causes skin irritation14.8% of notifiers
- H318 Causes serious eye damage77.7% of notifiers
- H319 Causes serious eye irritation14.1% of notifiers
- H335 May cause respiratory irritation16% of notifiers
Aggregated from 555 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, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
97-65-4SMILES
C=C(CC(=O)O)C(=O)OInChIKey
LVHBHZANLOWSRM-UHFFFAOYSA-NInChI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
12 names
- Butanedioic acid, 2-methylene-
- Succinic acid, methylene-
- Butanedioic acid, methylene-
- 2-Methylenebutanedioic acid
- Methylenesuccinic acid
- 2-Propene-1,2-dicarboxylic acid
- Propylenedicarboxylic acid
- Methylenebutanedioic acid
- 2-Methylenesuccinic acid
- NSC 3357
- 4-Hydroxy-2-methylene-4-oxobutanoic acid
- 2-Methylidenebutanedioic acid
Work with Itaconic 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
Oxaloacetic acid328-42-754 % similar
2-(Bromomethyl)acrylic acid72707-66-552 % similar
Malonic acid141-82-250 % similar
Acetonedicarboxylic acid542-05-244 % similar
trans-Aconitic acid4023-65-844 % similar
Aconitic acid499-12-744 % similar
2-Decyl acrylic Acid52756-21-544 % similar
cis-Aconitic acid585-84-244 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.