(+)-Borneol acetate

C12H20O2CAS 20347-65-3196.29 g/mol

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OO
Ester

Properties

Molecular formula
C12H20O2
Molar mass
196.29 g/mol
Exact mass
196.1463 Da
Boiling point
105–107 °C (at 15 Torr)
logP
2.76Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1
Stereocentres
S, R, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
20347-65-3
SMILES
CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIKey
KGEKLUUHTZCSIP-SCVCMEIPSA-N
InChI
InChI=1S/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+/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.95 (t, J = 7.0 Hz, 1H), 2.05 (s, 3H), 1.91 (t, J = 7.0 Hz, 2H), 1.51 (m, J = 7.0 Hz, 1H), 1.51 (m, J = 7.0 Hz, 2H), 1.51 (m, J = 7.0 Hz, 2H), 0.86 (s, 3H), 0.86 (s, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.4, 82.8, 65.8, 58.3, 52.3, 36.3, 33.8, 28.8, 20.3, 19.1, 13.1.
[M + H]+
[M + H]+ Calcd for C12H21O2 197.1536
[M + Na]+
[M + Na]+ Calcd for C12H20NaO2 219.1356
[M − H]−
[M − H]− Calcd for C12H19O2 195.1391
Elemental analysis
Anal. Calcd for C12H20O2: C, 73.43; H, 10.27.

Weigh it out

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

Names and synonyms

7 names
  • Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-
  • Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R-endo)-
  • 2-Bornanol, acetate, (1R,2S,4R)-(+)-
  • Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2S,4R)-
  • Borneol, d-, acetate
  • d-Bornyl acetate
  • (+)-Bornyl, acetate

Work with (+)-Borneol 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 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.

Bornyl acetate76-49-3Enantiomer (-)-Bornyl acetate5655-61-8Enantiomer Isobornyl acetate125-12-2Diastereomer

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 1'-Hydroxy-[1,1'-bi(cyclohexan)]-2-one28746-99-8

Elsewhere

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