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P-Menthane-3,8-Diol
CAS: 42822-86-6 | C10H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42822-86-6
Molecular Formula:
C10H20O2
Molecular Mass:
172.27 g/mol
Names and Synonyms:
P-Menthane-3,8-Diol
Cyclohexanemethanol, 2-hydroxy-α,α,4-trimethyl-
p-Menthane-3,8-diol
2-Hydroxy-α,α,4-trimethylcyclohexanemethanol
3,8-p-Menthanediol
1-Hydroxy-5-methyl-2-(1-methyl-1-hydroxyethyl)cyclohexane
1-Hydroxy-2-(1-methyl-1-hydroxyethyl)-5-methylcyclohexane
Geranium cyclohexane
Geranodyle
Citriodiol
Citrepel
Cooling agent 38D
p-Menthan-3,8-diol
2-(2-Hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
2-(2-Hydroxypropan-2-yl)-5-methylcyclohexanol
Identifiers:
SMILES:
CC1CCC(C(C)(C)O)C(O)C1
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
Key Properties
Melting Point
82-83 °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 | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.14632988 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 | RDKit |
