chempirical

4-Acetoxy-1-bromobutane

C6H11BrO2CAS 4753-59-7195.06 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEster

Properties

Molecular formula
C6H11BrO2
Molar mass
195.06 g/mol
Exact mass
193.9942 Da
Density
1.3771 g/mL (at 19.5 °C)
Boiling point
95–96 °C (at 14 Torr)
logP
1.72Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
4753-59-7
SMILES
CC(=O)OCCCCBr
InChIKey
UOABIRUEGSGTSA-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO2/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

10 names
  • 1-Butanol, 4-bromo-, 1-acetate
  • 1-Butanol, 4-bromo-, acetate
  • 4-Bromobutyl acetate
  • 4-Acetoxybutyl bromide
  • 1-Acetoxy-4-bromobutane
  • 4-Bromo-1-butyl acetate
  • 4-Bromo-1-acetoxybutane
  • 4-Bromo-1-butanol acetate
  • NSC 33919
  • Acetic acid 4-bromobutyl ester

Work with 4-Acetoxy-1-bromobutane

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-Bromopentyl acetate15848-22-396 % similar Butylene glycol diacetate628-67-174 % similar 2-Bromoethyl acetate927-68-472 % 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

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

Same formula

Ethyl 4-bromobutyrate2969-81-5 2-(2-Bromoethyl)-1,3-dioxane33884-43-4 6-Bromohexanoic acid4224-70-8 tert-Butyl bromoacetate5292-43-3 Ethyl α-bromobutyrate533-68-6 Methyl 5-bromopentanoate5454-83-1 Ethyl 2-bromoisobutyrate600-00-0 2-Bromohexanoic acid616-05-7

Elsewhere

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