chempirical

Geranyl isobutyrate

C14H24O2CAS 2345-26-8224.34 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C14H24O2
Molar mass
224.34 g/mol
Exact mass
224.1776 Da
logP
3.88Crippen 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
2345-26-8
SMILES
CC(C)=CCC/C(C)=C/COC(=O)C(C)C
InChIKey
OGJYXQFXLSCKTP-UKTHLTGXSA-N
InChI
InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+

Weigh it out

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

Names and synonyms

9 names
  • Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
  • Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
  • Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-
  • Isobutyric acid, geranyl ester
  • Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
  • Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, trans-
  • Isobutyric acid, (E)-3,7-dimethyl-2,6-octadienyl ester
  • Geranyl isobutanoate
  • Geraniol isobutyrate

Work with Geranyl isobutyrate

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 acetate105-87-363 % similar Neryl acetate141-12-863 % similar 3,7-Dimethyl-2,6-octadienyl acetate16409-44-263 % similar Geranyl acetate8022-83-163 % similar Geranyl isovalerate109-20-662 % similar Farnesyl acetate29548-30-962 % similar trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate51-77-462 % similar Geranyl propionate105-90-859 % similar

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

Same formula

Geranyl butyrate106-29-6 Linalyl butyrate78-36-4

Elsewhere

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