chempirical

Isovaleryl chloride

C5H9ClOCAS 108-12-3120.58 g/mol

Open in Covalent MOL file
OCl
Acyl halide

Properties

Molecular formula
C5H9ClO
Molar mass
120.58 g/mol
Exact mass
120.0342 Da
Boiling point
114 °C
logP
1.80Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
108-12-3
SMILES
CC(C)CC(=O)Cl
InChIKey
ISULZYQDGYXDFW-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • Butanoyl chloride, 3-methyl-
  • 3-Methylbutanoyl chloride
  • Isovaleric chloride
  • Isovaleroyl chloride
  • Isopentanoyl chloride
  • Isovaleric acid chloride
  • 3-Methylbutyryl chloride

Work with Isovaleryl 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

4-Methylpentanoyl chloride38136-29-758 % similar Isobutyl ketone108-83-850 % similar 3,5,5-Trimethylhexanoyl chloride36727-29-450 % similar Methyl isobutyl ketone108-10-146 % similar Isovaleric anhydride1468-39-944 % similar 3-Methylbutanoic acid503-74-244 % similar Propionyl chloride79-03-843 % similar Malonyl chloride1663-67-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Chlorotetrahydro-2H-pyran1768-64-5 2-(Chloromethyl)tetrahydrofuran3003-84-7 Pivaloyl chloride3282-30-2 5-Chloro-2-pentanone5891-21-4 Pentanoyl chloride638-29-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook