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Molecule
(+)-Pinanediol
CAS: 18680-27-8 · C10H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18680-27-8
- Molecular Formula
- C10H18O2
- Molecular Mass
- 170.25 g/mol
Identifiers
CAS Registry Number
18680-27-8
SMILES
CC1(C)[C@@H]2C[C@@H](O)[C@@](C)(O)[C@H]1C2
InChI Key
MOILFCKRQFQVFS-OORONAJNSA-N
InChI
InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1
Names and Synonyms
- (+)-Pinanediol Common Name
- Bicyclo[3.1.1]heptane-2,3-diol, 2,6,6-trimethyl-, (1S,2S,3R,5S)- Synonym
- 2,3-Pinanediol, (1S,2S,3R,5S)-(+)- Synonym
- Bicyclo[3.1.1]heptane-2,3-diol, 2,6,6-trimethyl-, [1S-(1α,2α,3α,5α)]- Synonym
- (1S,2S,3R,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol Synonym
- 2α,3α-Pinanediol Synonym
- (1S,2S,3R,5S)-(+)-Pinanediol Synonym
- (1S,2S,3R,5S)-(+)-Pinane-2,3-diol Synonym
- (1S,2S,3R,5S)-2,3-Pinanediol Synonym
- (+)-Pinanediol Synonym
- (1S,2S,3R,5S)-(+)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol Synonym
- (1S,2S,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999998 g/mol | RDKit | |
| 170.252 g/mol | RDKit | |
| Canonical SMILES | OC1CC2CC(C1(O)C)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MOILFCKRQFQVFS-OORONAJNSA-N | CAS Common Chemistry |
| Melting Point | 53-56 °C | CAS Common Chemistry |
| Name | (+)-Pinanediol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.1643 | RDKit |
| Molar Refractivity | 46.62560000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 170.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 170.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O2.
