Butyl benzoate
Properties
- Molecular formula
- C11H14O2
- Molar mass
- 178.23 g/mol
- Exact mass
- 178.0994 Da
- Density
- 1 g/mL (at 20 °C)
- Melting point
- −22 °C
- Boiling point
- 250 °C
- Flash point
- 107.2 °C (open cup)
- logP
- 2.64Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 4
Hazards
Warning
- H302 Harmful if swallowed16.6% of notifiers
- H315 Causes skin irritation61.5% of notifiers
- H319 Causes serious eye irritation61.3% of notifiers
Aggregated from 543 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501
Identifiers
CAS number
136-60-7SMILES
CCCCOC(=O)c1ccccc1InChIKey
XSIFPSYPOVKYCO-UHFFFAOYSA-NInChI
InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
6 names
- Benzoic acid, butyl ester
- n-Butyl benzoate
- Chemcryl C 101N
- IP Carrier N 20
- Benzoic acid n-butyl ester
- NSC 8474
Work with Butyl benzoate
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
Pentyl benzoate2049-96-990 % similar
Hexyl benzoate6789-88-487 % similar
Octyl benzoate94-50-887 % similar
Propyl benzoate2315-68-680 % similar
Dibutyl phthalate84-74-272 % similar
Butyl 4-aminobenzoate94-25-769 % similar
Butylparaben94-26-869 % similar
Butyl nicotinate6938-06-368 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds