chempirical

Linalyl propionate

C13H22O2CAS 144-39-8210.32 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C13H22O2
Molar mass
210.32 g/mol
Exact mass
210.1620 Da
Boiling point
52–54 °C (at 0.1 Torr)
logP
3.63Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
144-39-8
SMILES
C=CC(C)(CCC=C(C)C)OC(=O)CC
InChIKey
WAQIIHCCEMGYKP-UHFFFAOYSA-N
InChI
InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3

Weigh it out

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

Names and synonyms

9 names
  • 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate
  • 1,6-Octadien-3-ol, 3,7-dimethyl-, propionate
  • 1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate
  • Propionic acid, linalyl ester
  • Linalool propionate
  • Linalyl propanoate
  • NSC 46139
  • (±)-Linalyl propionate
  • 3,7-Dimethylocta-1,6-dien-3-yl propanoate

Work with Linalyl propionate

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 butyrate78-36-476 % similar Linalyl acetate115-95-768 % similar (-)-Linalool126-91-043 % similar 3,7-Dimethyl-1,6-octadien-3-ol78-70-643 % similar Citronellyl propionate141-14-040 % similar tert-Butyl propionate20487-40-540 % similar Geranyllinalool1113-21-937 % similar trans-Nerolidol40716-66-337 % similar

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

Same formula

Geranyl propionate105-90-8 Hydroxymethylpentylcyclohexenecarboxaldehyde31906-04-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook