chempirical

5-Bromopentyl acetate

C7H13BrO2CAS 15848-22-3209.08 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEster

Properties

Molecular formula
C7H13BrO2
Molar mass
209.08 g/mol
Exact mass
208.0099 Da
Density
1.3186 g/mL (at 20 °C)
Boiling point
109–110 °C (at 15 Torr)
logP
2.11Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
15848-22-3
SMILES
CC(=O)OCCCCCBr
InChIKey
JIHJLQWUVZUKCH-UHFFFAOYSA-N
InChI
InChI=1S/C7H13BrO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • 1-Pentanol, 5-bromo-, 1-acetate
  • 1-Pentanol, 5-bromo-, acetate
  • 5-Bromo-1-acetoxypentane
  • 1-Acetoxy-5-bromopentane
  • 5-Bromo-1-pentanol acetate

Work with 5-Bromopentyl 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

4-Acetoxy-1-bromobutane4753-59-796 % similar Hexylene glycol diacetate6222-17-975 % similar 1,5-Diacetoxypentane6963-44-675 % similar Butylene glycol diacetate628-67-171 % similar 2-Bromoethyl acetate927-68-469 % similar 1,3-Diacetoxypropane628-66-064 % similar Heptyl acetate112-06-162 % similar Octyl acetate112-14-162 % similar

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

Same formula

Methyl 6-bromohexanoate14273-90-6 Ethyl 5-bromovalerate14660-52-7 2-(2-Bromoethoxy)tetrahydro-2H-pyran17739-45-6 7-Bromoheptanoic acid30515-28-7 1,1-Dimethylethyl 2-bromopropanoate39149-80-9 Methyl 2-bromohexanoate4554-19-2 1-Methylethyl 2-bromo-2-methylpropanoate51368-55-9 Methyl 2-bromohexanoate5445-19-2

Elsewhere

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