Hexyl 2-methylbutanoate
Properties
- Molecular formula
- C11H22O2
- Molar mass
- 186.29 g/mol
- Exact mass
- 186.1620 Da
- Density
- 0.854–0.859 g/mL
- Boiling point
- 220 °C
- logP
- 3.16Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 7
Hazards
Warning
- H226 Flammable liquid and vapor14.8% of notifiers
- H411 Toxic to aquatic life with long lasting effects24.1% of notifiers
Aggregated from 162 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P370+P378, P391, P403+P235, P501
Identifiers
CAS number
10032-15-2SMILES
CCCCCCOC(=O)C(C)CCInChIKey
YUECNVSODFDKOQ-UHFFFAOYSA-NInChI
InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
6 names
- Butanoic acid, 2-methyl-, hexyl ester
- Butyric acid, 2-methyl-, hexyl ester
- Hexyl 2-methylbutyrate
- n-Hexyl 2-methylbutyrate
- 1-Hexanol 2-methylbutyrate
- 2-Methylbutyric acid hexyl ester
Work with Hexyl 2-methylbutanoate
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
Butyl 2-methyl butyrate15706-73-787 % similar
Hexyl isobutyrate2349-07-767 % similar
Ethyl 2-methylbutanoate7452-79-158 % similar
2-Methylbutyl 2-methylbutanoate2445-78-557 % similar
Butyl isobutyrate97-87-056 % similar
Butyl (2S)-2-hydroxybutanoate132513-51-054 % similar
Phenylethyl 2-methylbutyrate24817-51-454 % similar
cis-3-Hexenyl 2-methylbutanoate53398-85-954 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.