3-Butene-1,2,3-tricarboxylic acid
Properties
- Molecular formula
- C7H8O6
- Molar mass
- 188.13 g/mol
- Exact mass
- 188.0321 Da
- Boiling point
- 101 °C
- logP
- -0.20Crippen estimate
- Polar surface area
- 111.9 Ų
- H-bond donors / acceptors
- 3 / 3
- Rotatable bonds
- 5
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364
Identifiers
CAS number
26326-05-6SMILES
C=C(C(=O)O)C(CC(=O)O)C(=O)OInChIKey
WOZHZOLFFPSEAM-UHFFFAOYSA-NInChI
InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
3 names
- 1-Butene-2,3,4-tricarboxylic acid
- Butene-2,3,4-tricarboxylic acid
- 1-Methylidenepropane-1,2,3-tricarboxylic acid
Work with 3-Butene-1,2,3-tricarboxylic 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
1,2,3,4-Butanetetracarboxylic acid1703-58-847 % similar
Propane-1,2,3-tricarboxylic acid99-14-947 % similar
2-Methylidenecyclopropane-1-carboxylic acid62266-36-845 % similar
Malic acid617-48-144 % similar
D-Malic acid636-61-344 % similar
Malic acid6915-15-744 % similar
L-Malic acid97-67-644 % similar
D-Aspartic acid1783-96-643 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.