chempirical

Geranyl benzoate

C17H22O2CAS 94-48-4258.36 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C17H22O2
Molar mass
258.36 g/mol
Exact mass
258.1620 Da
Boiling point
180–183 °C (at 8 Torr)
logP
4.54Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
94-48-4
SMILES
CC(C)=CCC/C(C)=C/COC(=O)c1ccccc1
InChIKey
YDVXYTIIPGKIJP-NTCAYCPXSA-N
InChI
InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+

Weigh it out

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

Names and synonyms

8 names
  • 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-benzoate, (2E)-
  • 2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (E)-
  • 2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (2E)-
  • Benzoic acid geraniol ester
  • trans-3,7-Dimethyl-2,6-octadienyl benzoate
  • Geraniol benzoate
  • 3,7-Dimethyl-2,6-octadienyl benzoate
  • (E)-3,7-Dimethylocta-2,6-dien-1-yl benzoate

Work with Geranyl benzoate

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

Geranyl acetate105-87-357 % similar Neryl acetate141-12-857 % similar 3,7-Dimethyl-2,6-octadienyl acetate16409-44-257 % similar Geranyl acetate8022-83-157 % similar Farnesyl acetate29548-30-956 % similar trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate51-77-456 % similar Geranyl propionate105-90-853 % similar Geranyl butyrate106-29-652 % similar

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

Elsewhere

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