Ethyl 5-oxohexanoate
Properties
- Molecular formula
- C8H14O3
- Molar mass
- 158.20 g/mol
- Exact mass
- 158.0943 Da
- Density
- 0.9971 g/mL (at 20 °C)
- Boiling point
- 221.5 °C
- logP
- 1.31Crippen estimate
- Polar surface area
- 43.4 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 5
Hazards
Warning
- H227 Combustible liquid50% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation50% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, P501
Identifiers
CAS number
13984-57-1SMILES
CCOC(=O)CCCC(C)=OInChIKey
MGPSIDGTLFKDEY-UHFFFAOYSA-NInChI
InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Hexanoic acid, 5-oxo-, ethyl ester
- 5-Oxohexanoic acid ethyl ester
- Ethyl 5-oxocaproate
- 4-Acetylbutyric acid ethyl ester
- Ethyl 4-acetylbutyrate
Work with Ethyl 5-oxohexanoate
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
Ethyl levulinate539-88-881 % similar
Diethyl glutarate818-38-275 % similar
Diethyl adipate141-28-672 % similar
Diethyl sebacate110-40-769 % similar
Diethyl pimelate2050-20-669 % similar
Diethyl suberate2050-23-969 % similar
Diethyl azelate624-17-969 % similar
Ethyl acetoacetate141-97-964 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.