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Molecule
(1S,2S,5S)-2-Hydroxy-2,6,6-Trimethylbicyclo[3.1.1]Heptan-3-One
CAS: 1845-25-6 · C10H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1845-25-6
- Molecular Formula
- C10H16O2
- Molecular Mass
- 168.24 g/mol
Identifiers
CAS Registry Number
1845-25-6
SMILES
CC1(C)[C@@H]2CC(=O)[C@@](C)(O)[C@H]1C2
InChI Key
VZRRCQOUNSHSGB-BYULHYEWSA-N
InChI
InChI=1S/C10H16O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m0/s1
Names and Synonyms
- (1S,2S,5S)-2-Hydroxy-2,6,6-Trimethylbicyclo[3.1.1]Heptan-3-One Systematic Name
- Bicyclo[3.1.1]heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, (1S,2S,5S)- Synonym
- 3-Pinanone, 2-hydroxy-, (1S,2S,5S)-(-)- Synonym
- Bicyclo[3.1.1]heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, [1S-(1α,2α,5α)]- Synonym
- (1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one Synonym
- (-)-2α-Hydroxypinocamphone Synonym
- (-)-2-Hydroxy-3-pinanone Synonym
- (1S,2S,5S)-2-Hydroxypinan-3-one Synonym
- 2α-Hydroxypinan-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.236 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2CC(C1(O)C)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VZRRCQOUNSHSGB-BYULHYEWSA-N | CAS Common Chemistry |
| Melting Point | 39-40 °C | CAS Common Chemistry |
| Name | (1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.3724999999999998 | RDKit |
| 1.3725 | RDKit | |
| Molar Refractivity | 45.62580000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 168.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 168.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16O2.
