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Molecule
P-Menthane-3,8-Diol
CAS: 42822-86-6 · C10H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42822-86-6
- Molecular Formula
- C10H20O2
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
42822-86-6
SMILES
CC1CCC(C(C)(C)O)C(O)C1
InChI Key
LMXFTMYMHGYJEI-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3
Names and Synonyms
- P-Menthane-3,8-Diol Synonym
- Cyclohexanemethanol, 2-hydroxy-α,α,4-trimethyl- Synonym
- p-Menthane-3,8-diol Synonym
- 2-Hydroxy-α,α,4-trimethylcyclohexanemethanol Synonym
- 3,8-p-Menthanediol Synonym
- 1-Hydroxy-5-methyl-2-(1-methyl-1-hydroxyethyl)cyclohexane Synonym
- 1-Hydroxy-2-(1-methyl-1-hydroxyethyl)-5-methylcyclohexane Synonym
- Geranium cyclohexane Synonym
- Geranodyle Synonym
- Citriodiol Synonym
- Citrepel Synonym
- Cooling agent 38D Synonym
- p-Menthan-3,8-diol Synonym
- 2-(2-Hydroxypropan-2-yl)-5-methylcyclohexan-1-ol Synonym
- 2-(2-Hydroxypropan-2-yl)-5-methylcyclohexanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.268 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/P-Menthane-3,8-diol | CAS Common Chemistry |
| Canonical SMILES | OC1CC(C)CCC1C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMXFTMYMHGYJEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | p-Menthane-3,8-diol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.5544 | RDKit |
| Molar Refractivity | 48.80960000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
20
0 ppm
| 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 = 172.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2.
