chempirical

Linalyl butyrate

C14H24O2CAS 78-36-4224.34 g/mol

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OO
AlkeneEster

Properties

Molecular formula
C14H24O2
Molar mass
224.34 g/mol
Exact mass
224.1776 Da
Boiling point
80–82 °C (at 0.2 Torr)
logP
4.02Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7

Identifiers

CAS number
78-36-4
SMILES
C=CC(C)(CCC=C(C)C)OC(=O)CCC
InChIKey
FHLGUOHLUFIAAA-UHFFFAOYSA-N
InChI
InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3

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

Names and synonyms

11 names
  • Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
  • Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester
  • Butyric acid linalyl ester
  • Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
  • 1,6-Octadien-3-ol, 3,7-dimethyl-, butyrate
  • 3,7-Dimethyl-1,6-octadien-3-ol butyrate
  • 3,7-Dimethyl-1,6-octadien-3-yl butyrate
  • Linalool butyrate
  • Linalyl butanoate
  • NSC 46144
  • 3,7-Dimethylocta-1,6-dien-3-yl butanoate

Work with Linalyl butyrate

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

Linalyl propionate144-39-876 % similar Linalyl acetate115-95-765 % similar Citronellyl butyrate141-16-242 % similar (-)-Linalool126-91-041 % similar 3,7-Dimethyl-1,6-octadien-3-ol78-70-641 % similar Vinyl butyrate123-20-639 % similar Geranyllinalool1113-21-938 % similar trans-Nerolidol40716-66-338 % similar

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

Same formula

Geranyl butyrate106-29-6 Geranyl isobutyrate2345-26-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook