chempirical

Isobornyl isovalerate

C15H26O2CAS 7779-73-9238.37 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C15H26O2
Molar mass
238.37 g/mol
Exact mass
238.1933 Da
logP
3.79Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3
Stereocentres
S, S, Sin SMILES atom order

Identifiers

CAS number
7779-73-9
SMILES
CC(C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIKey
MPYYVGIJHREDBO-HUEPSZFENA-N
InChI
InChI=1/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15+/s2

Weigh it out

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

Names and synonyms

7 names
  • Butanoic acid, 3-methyl-, (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-
  • Isovaleric acid, isobornyl ester
  • Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-
  • Isoborneol, isovalerate
  • Gynoval
  • Isobornyl 3-methylbutanoate
  • Isobornyl-3-methyl butyrate

Work with Isobornyl isovalerate

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

Isobornyl acetate125-12-262 % similar (+)-Borneol acetate20347-65-362 % similar (-)-Bornyl acetate5655-61-862 % similar Bornyl acetate76-49-362 % similar Isobornyl thiocyanoacetate115-31-160 % similar Isobornyl acrylate5888-33-557 % similar Isobornyl methacrylate7534-94-355 % similar Cyclohexyl isovalerate7774-44-942 % similar

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

Same formula

Geranyl isovalerate109-20-6 (Trans,trans)-4′-ethyl[1,1′-bicyclohexyl]-4-carboxylic acid84976-67-0

Elsewhere

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