chempirical

4-Chlorobutyl acetate

C6H11ClO2CAS 6962-92-1150.60 g/mol

Open in Covalent MOL file
OOCl
Alkyl halideEster

Properties

Molecular formula
C6H11ClO2
Molar mass
150.60 g/mol
Exact mass
150.0448 Da
Density
1.1024 g/mL (at 0 °C)
Boiling point
87 °C (at 17 Torr)
logP
1.57Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
6962-92-1
SMILES
CC(=O)OCCCCCl
InChIKey
PYLDCZJUHYVOAF-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • 1-Butanol, 4-chloro-, 1-acetate
  • 1-Butanol, 4-chloro-, acetate
  • δ-Chlorobutyl acetate
  • 1-Chloro-4-acetoxybutane
  • 1-Acetoxy-4-chlorobutane
  • NSC 53492
  • NSC 54074
  • Acetic acid 4-chlorobutyl ester

Work with 4-Chlorobutyl acetate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Chloropentyl acetate20395-28-296 % similar Butylene glycol diacetate628-67-174 % similar Hexylene glycol diacetate6222-17-971 % similar 1,5-Diacetoxypentane6963-44-671 % similar 1,3-Diacetoxypropane628-66-067 % similar Amyl acetate628-63-761 % similar Heptyl acetate112-06-159 % similar Octyl acetate112-14-159 % similar

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

Same formula

tert-Butyl chloroacetate107-59-5 Methyl 5-chloropentanoate14273-86-0 Chloromethyl pivalate18997-19-8 Ethyl 4-chlorobutyrate3153-36-4 6-Chlorohexanoic acid4224-62-8 4-(Chloromethyl)-2,2-dimethyl-1,3-dioxolane4362-40-7 Butyl chloroacetate590-02-3 Pentyl chloroformate638-41-5

Elsewhere

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