chempirical

Methyl pentanoate

C6H12O2CAS 624-24-8116.16 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
0.8848 g/mL (at 25 °C)
Boiling point
127.4 °C
logP
1.35Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
624-24-8
SMILES
CCCCC(=O)OC
InChIKey
HNBDRPTVWVGKBR-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Pentanoic acid, methyl ester
  • Valeric acid, methyl ester
  • Methyl valerate
  • Methyl n-valerate
  • Methyl valerianate
  • 4-Methylbutanoic acid methyl ester

Work with Methyl pentanoate

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 hexanoate106-70-787 % similar Methyl heptanoate106-73-083 % similar Methyl decanoate110-42-983 % similar Methyl octanoate111-11-583 % similar Methyl laurate111-82-083 % similar Methyl palmitate112-39-083 % similar Methyl stearate112-61-883 % similar Methyl eicosanoate1120-28-183 % 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

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