chempirical

Hexyl 2-methylbutanoate

C11H22O2CAS 10032-15-2186.29 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C11H22O2
Molar mass
186.29 g/mol
Exact mass
186.1620 Da
logP
3.16Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7

Identifiers

CAS number
10032-15-2
SMILES
CCCCCCOC(=O)C(C)CC
InChIKey
YUECNVSODFDKOQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3

Weigh it out

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

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(±)-Butyl 2-methylbutanoate15706-73-787 % 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. All similar compounds

Same formula

Methyl decanoate110-42-9 Undecylic acid112-37-8 Ethyl nonanoate123-29-5 Nonyl acetate143-13-5 Isoamyl hexanoate2198-61-0 2-Ethylhexyl glycidyl ether2461-15-6 7-Methoxy-3,7-dimethyloctanal3613-30-7 Pentyl hexanoate540-07-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook