chempirical

Butyl valerate

C9H18O2CAS 591-68-4158.24 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C9H18O2
Molar mass
158.24 g/mol
Exact mass
158.1307 Da
Melting point
−92.8 °C
Boiling point
185.8 °C
logP
2.52Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
591-68-4
SMILES
CCCCOC(=O)CCCC
InChIKey
OKJADYKTJJGKDX-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3

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

Names and synonyms

5 names
  • Pentanoic acid, butyl ester
  • Valeric acid, butyl ester
  • Butyl pentanoate
  • n-Butyl valerate
  • n-Butyl pentanoate

Work with Butyl valerate

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

Dibutyl adipate105-99-791 % similar Dibutyl sebacate109-43-388 % similar Pentyl pentanoate2173-56-088 % similar Dibutyl azelate2917-73-988 % similar Butyl hexanoate626-82-488 % similar Dibutyl succinate141-03-787 % similar Butyl laurate106-18-384 % similar Butyl myristate110-36-184 % similar

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

Same formula

Isoamyl butyrate106-27-4 Ethyl heptanoate106-30-9 Butyl isovalerate109-19-3 Methyl octanoate111-11-5 Pelargonic acid112-05-0 Heptyl acetate112-06-1 (±)-Butyl 2-methylbutanoate15706-73-7 4-Methyl-2-pentyl-1,3-dioxolane1599-49-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook