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Terpin Hydrate
CAS: 2451-01-6 | C10H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2451-01-6
Molecular Formula:
C10H22O3
Molecular Mass:
190.28 g/mol
Names and Synonyms:
Terpin Hydrate
Cyclohexanemethanol, 4-hydroxy-α,α,4-trimethyl-, hydrate (1:1), cis-
p-Menthane-1,8-diol, monohydrate
Cyclohexanemethanol, 4-hydroxy-α,α,4-trimethyl-, monohydrate, cis-
Terpin hydrate
Terpin monohydrate
Terpinol hydrate
cis-p-Menthane-1,8-diol monohydrate
cis-Terpin hydrate
Terpinene hydrate
Identifiers:
SMILES:
CC(C)(O)[C@H]1CC[C@@](C)(O)CC1.O
InChI:
InChI=1/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2/t8-,10+;
Key Properties
Melting Point
116 °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 | 190.28 g/mol | CAS Common Chemistry |
| 190.28299999999996 g/mol | RDKit | |
| 190.156894564 g/mol | RDKit | |
| Canonical SMILES | O.OC1(C)CCC(CC1)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2/t8-,10+; | CAS Common Chemistry |
| InChI Key | InChIKey=JGKJMBOJWVAMIJ-OFAZAQPONA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | Terpin hydrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.96000000000001 Ų | RDKit |
| LogP | 0.8737999999999999 | RDKit |
| Molar Refractivity | 52.49340000000004 | RDKit |
