(±)-Methyl 2-methylbutanoate

C6H12O2CAS 868-57-5116.16 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C6H12O2
Molar mass
116.16 g/mol
Exact mass
116.0837 Da
Density
0.8757 g/mL (at 25 °C)
Boiling point
112–115 °C
logP
1.21Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Danger
Flammable (GHS02)Irritant (GHS07)

Aggregated from 1,675 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P501

Identifiers

CAS number
868-57-5
SMILES
CCC(C)C(=O)OC
InChIKey
OCWLYWIFNDCWRZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3

Weigh it out

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

Names and synonyms

14 names · show all
  • Butanoic acid, 2-methyl-, methyl ester
  • Butyric acid, 2-methyl-, methyl ester
  • Butyric acid, α-methyl-, methyl ester
  • Methyl 2-methylbutyrate
  • Methyl α-methylbutyrate
  • 2-Methylbutanoic acid methyl ester
  • Methyl 2-methylbutanoate
  • Methyl α-methylbutanoate
  • α-Methylbutyric acid methyl ester
  • Methyl anteisovalerate
  • Methyl dl-α-methylbutyrate
  • (±)-Methyl α-methylbutyrate
  • Methyl (±)-2-methylbutanoate
  • 2-Methylbutyric acid methyl ester

Work with (±)-Methyl 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

Methyl 2-methylpentanoate2177-77-764 % similar 1,3-Dimethyl 2-ethylpropanedioate26717-67-962 % similar Methyl (R)-(+)-3-bromo-2-methylpropionate110556-33-761 % similar Methyl (2R)-3-hydroxy-2-methylpropanoate72657-23-961 % similar Ethyl 2-methylbutanoate7452-79-161 % similar Methyl (S)-(+)-3-hydroxy-2-methylpropionate80657-57-461 % similar (S)-(-)-3-Bromoisobutyric acid methyl ester98190-85-361 % similar Dimethyl (R)-(+)-methylsuccinate22644-27-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Hydroxymethyl)tetrahydropyran100-72-1 3-Methylpentanoic acid105-43-1 sec-Butyl acetate105-46-4 Ethyl butyrate105-54-4 Propyl propanoate106-36-5 3,3-Dimethylbutanoic acid1070-83-3 Isobutyl acetate110-19-0 Isoamyl formate110-45-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook