3-Methyl-2-butenoic acid
Properties
- Molecular formula
- C5H8O2
- Molar mass
- 100.12 g/mol
- Exact mass
- 100.0524 Da
- Density
- 0.9272 g/mL (at 25 °C)
- Melting point
- 69.5 °C
- Boiling point
- 197 °C
- logP
- 1.04Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 1
Hazards
Danger
- H314 Causes severe skin burns and eye damage21.6% of notifiers
- H315 Causes skin irritation78.4% of notifiers
- H318 Causes serious eye damage46.8% of notifiers
- H335 May cause respiratory irritation78.4% of notifiers
Aggregated from 171 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P362+P364, P363, P403+P233, P405, P501
Identifiers
CAS number
541-47-9SMILES
CC(C)=CC(=O)OInChIKey
YYPNJNDODFVZLE-UHFFFAOYSA-NInChI
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- β-Methylcrotonic acid
- 3,3-Dimethylacrylic acid
- 3-Methylcrotonic acid
- NSC 2549
- NSC 97179
- 2-Butenoic acid, 3-methyl-
- Crotonic acid, 3-methyl-
- β,β-Dimethylacrylic acid
- Senecioic acid
Reactions
Work with 3-Methyl-2-butenoic 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