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(1S,2S,5S)-2-Hydroxy-2,6,6-Trimethylbicyclo[3.1.1]Heptan-3-One
CAS: 1845-25-6 | C10H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1845-25-6
Molecular Formula:
C10H16O2
Molecular Mass:
168.24 g/mol
Names and Synonyms:
(1S,2S,5S)-2-Hydroxy-2,6,6-Trimethylbicyclo[3.1.1]Heptan-3-One
Bicyclo[3.1.1]heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, (1S,2S,5S)-
3-Pinanone, 2-hydroxy-, (1S,2S,5S)-(-)-
Bicyclo[3.1.1]heptan-3-one, 2-hydroxy-2,6,6-trimethyl-, [1S-(1α,2α,5α)]-
(1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
(-)-2α-Hydroxypinocamphone
(-)-2-Hydroxy-3-pinanone
(1S,2S,5S)-2-Hydroxypinan-3-one
2α-Hydroxypinan-3-one
Identifiers:
SMILES:
CC1(C)[C@@H]2CC(=O)[C@@](C)(O)[C@H]1C2
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
Key Properties
Melting Point
39-40 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.236 g/mol | RDKit | |
| 168.115029752 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 |
| Molar Refractivity | 45.62580000000002 | RDKit |
