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Molecule
Bornyl Acetate
CAS: 76-49-3 · C12H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-49-3
- Molecular Formula
- C12H20O2
- Molecular Mass
- 196.29 g/mol
Identifiers
CAS Registry Number
76-49-3
SMILES
CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChI Key
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
Names and Synonyms
- Bornyl Acetate Common Name
- Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel- Synonym
- Borneol, acetate Synonym
- Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, endo- Synonym
- Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2S,4R)-rel- Synonym
- Bornyl acetate Synonym
- Bornyl acetic ester Synonym
- Bornyl ethanoate Synonym
- Borneyl acetate Synonym
- endo-Bornyl acetate Synonym
- dl-Bornyl acetate Synonym
- (±)-Bornyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 221 °C | CAS Common Chemistry |
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.97715 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bornyl_acetate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC2CCC1(C)C2(C)C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KGEKLUUHTZCSIP-QJUVKGSQNA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | (±)-Bornyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.7643000000000013 | RDKit |
| 2.7643 | RDKit | |
| Molar Refractivity | 54.783000000000044 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 196.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 196.29 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O2.
