chempirical

Geranyl butyrate

C14H24O2CAS 106-29-6224.34 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C14H24O2
Molar mass
224.34 g/mol
Exact mass
224.1776 Da
Density
0.891–0.895 g/mL (at 25 °C)
Boiling point
126–128 °C (at 9 Torr)
logP
4.02Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7

Hazards

Not classified as hazardous under GHS by 1,703 ECHA notifiers. Aggregated from 1,703 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
106-29-6
SMILES
CCCC(=O)OC/C=C(C)CCC=C(C)C
InChIKey
ZSBOMYJPSRFZAL-JLHYYAGUSA-N
InChI
InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+

Weigh it out

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

Names and synonyms

13 names · show all
  • Butanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
  • Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
  • Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
  • Butyric acid, geranyl ester
  • Butanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
  • 2,6-Octadien-1-ol, 3,7-dimethyl-, butyrate, (E)-
  • trans-3,7-Dimethyl-2,6-octadien-1-yl butyrate
  • Geraniol butyrate
  • Geranyl n-butyrate
  • Geranyl butanoate
  • AG 76
  • NSC 46146
  • NSC 70177

Work with Geranyl 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

trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate51-77-480 % similar Neryl acetate141-12-863 % similar 3,7-Dimethyl-2,6-octadienyl acetate16409-44-263 % similar Geranyl acetate8022-83-163 % similar Farnesyl acetate29548-30-962 % similar Geranyl ethyl ether40267-72-955 % similar Citronellyl butyrate141-16-253 % similar 1,1′-(2-Butene-1,4-diyl) dibutanoate1572-84-553 % similar

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

Same formula

Geranyl isobutyrate2345-26-8 Linalyl butyrate78-36-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook