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Molecule
Isobornyl Acetate
CAS: 125-12-2 · C12H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125-12-2
- Molecular Formula
- C12H20O2
- Molecular Mass
- 196.29 g/mol
Identifiers
CAS Registry Number
125-12-2
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChI Key
KGEKLUUHTZCSIP-BEYHTBJANA-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
- Isobornyl Acetate Common Name
- Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel- Synonym
- Isoborneol, acetate Synonym
- Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, exo- Synonym
- Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2R,4R)-rel- Synonym
- Isobornyl acetate Synonym
- Pichtosine Synonym
- Pichtosin Synonym
- (±)-Isobornyl acetate Synonym
- exo-Bornyl acetate Synonym
- NSC 62486 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobornyl_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-BEYHTBJANA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C | CAS Common Chemistry |
| Name | Isobornyl 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 |
| Boiling Point | 106-107 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O2.
