3-Methyl-2-butenoyl chloride

C₅H₇ClOCAS 3350-78-5118.56 g/mol

Open in Covalent MOL file

Acyl halide Alkene

Properties

Molecular formula: C₅H₇ClO
Molar mass: 118.56 g/mol
Exact mass: 118.0185 Da
Boiling point: 146 °C
logP: 1.72Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

3350-78-5

SMILES

CC(C)=CC(=O)Cl

InChIKey

BDUBTLFQHNYXPC-UHFFFAOYSA-N

InChI

InChI=1S/C5H7ClO/c1-4(2)3-5(6)7/h3H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

2-Butenoyl chloride, 3-methyl-
Crotonoyl chloride, 3-methyl-
Senecioyl chloride
β,β-Dimethylacryloyl chloride
β,β-Dimethylacrylyl chloride
β-Methylcrotonoyl chloride
β,β-Dimethylacrylic acid chloride
3,3-Dimethylacryloyl chloride
3-Methylcrotonoyl chloride
γ,γ-Dimethylacryloyl chloride
3,3-Dimethylacrylic acid chloride
3,3-Dimethylacrylyl chloride

Work with 3-Methyl-2-butenoyl chloride

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

Phorone504-20-148 % similar Mesityl oxide141-79-745 % similar Fumaryl chloride627-63-445 % similar 2-Butenoyl chloride10487-71-543 % similar trans-Crotonyl chloride625-35-443 % similar 3-Methyl-2-butenoic acid541-47-942 % similar Acryloyl chloride814-68-639 % similar Methyl 3-methyl-2-butenoate924-50-538 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cyclobutanecarbonyl chloride5006-22-4 2-Chlorocyclopentanone694-28-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook