chempirical

Bornyl acetate

C12H20O2CAS 76-49-3196.29 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C12H20O2
Molar mass
196.29 g/mol
Exact mass
196.1463 Da
Density
0.9772 g/mL (at 30 °C)
Melting point
29 °C
Boiling point
221 °C
logP
2.76Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1
Stereocentres
R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
76-49-3
SMILES
CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIKey
KGEKLUUHTZCSIP-QJUVKGSQNA-N
InChI
InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/s2

Weigh it out

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

Names and synonyms

10 names
  • Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-
  • Borneol, acetate
  • Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-
  • Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2S,4R)-rel-
  • Bornyl acetic ester
  • Bornyl ethanoate
  • Borneyl acetate
  • endo-Bornyl acetate
  • Dl-Bornyl acetate
  • (±)-Bornyl acetate

Work with Bornyl acetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(+)-Borneol acetate20347-65-3Enantiomer Isobornyl acetate125-12-2Diastereomer (-)-Bornyl acetate5655-61-8

Similar compounds

Isobornyl methacrylate7534-94-364 % similar Isobornyl acrylate5888-33-562 % similar Isobornyl isovalerate7779-73-962 % similar Isobornyl thiocyanoacetate115-31-155 % similar Isoborneol124-76-544 % similar (+)-Bornylamine32511-34-544 % similar D-Borneol464-43-744 % similar (-)-Borneol464-45-944 % similar

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

Same formula

Geranyl acetate105-87-3 Linalyl acetate115-95-7 Neryl acetate141-12-8 3,7-Dimethylocta-2,6-dienyl acetate16409-44-2 Allyl cyclohexanepropionate2705-87-5 1-Ethylcyclohexyl methacrylate274248-09-8

Elsewhere

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