Propyl isobutyrate

C₇H₁₄O₂CAS 644-49-5130.19 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₄O₂
Molar mass: 130.19 g/mol
Exact mass: 130.0994 Da
Boiling point: 135.4 °C
logP: 1.60Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Identifiers

CAS number

644-49-5

SMILES

CCCOC(=O)C(C)C

InChIKey

AZFUASHXSOTBNU-UHFFFAOYSA-N

InChI

InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3

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

Names and synonyms

5 names

Propanoic acid, 2-methyl-, propyl ester
Isobutyric acid, propyl ester
Propyl 2-methylpropanoate
n-Propyl isobutyrate
NSC 406702

Work with Propyl isobutyrate

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 isobutyrate97-87-077 % similar Hexyl isobutyrate2349-07-771 % similar Propyl (2S)-2-hydroxypropanoate53651-69-762 % similar Propyl lactate616-09-162 % similar Ethyl isobutyrate97-62-162 % similar Isoamyl isobutyrate2050-01-361 % similar Isobutyl isobutyrate97-85-859 % similar cis-3-Hexenyl isobutyrate41519-23-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Propyl butyrate105-66-8 Methyl hexanoate106-70-7 4-Methoxy-4-methyl-2-pentanone107-70-0 Ethyl isovalerate108-64-5 Enanthic acid111-14-8 2,2-Dimethylpentanoic acid1185-39-3 Isoamyl acetate123-92-2 tert-Butyl propionate20487-40-5

Elsewhere

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