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Molecule
Terpin Hydrate
CAS: 2451-01-6 · C10H22O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2451-01-6
- Molecular Formula
- C10H22O3
- Molecular Mass
- 190.28 g/mol
Identifiers
CAS Registry Number
2451-01-6
SMILES
CC(C)(O)[C@H]1CC[C@@](C)(O)CC1.O
InChI Key
JGKJMBOJWVAMIJ-OFAZAQPONA-N
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+;
Names and Synonyms
- Terpin Hydrate Synonym
- Cyclohexanemethanol, 4-hydroxy-α,α,4-trimethyl-, hydrate (1:1), cis- Synonym
- p-Menthane-1,8-diol, monohydrate Synonym
- Cyclohexanemethanol, 4-hydroxy-α,α,4-trimethyl-, monohydrate, cis- Synonym
- Terpin hydrate Synonym
- Terpin monohydrate Synonym
- Terpinol hydrate Synonym
- cis-p-Menthane-1,8-diol monohydrate Synonym
- cis-Terpin hydrate Synonym
- Terpinene hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.28 g/mol | CAS Common Chemistry |
| 190.28299999999996 g/mol | RDKit | |
| 190.283 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 |
| 71.96 Ų | RDKit | |
| LogP | 0.8737999999999999 | RDKit |
| 0.8738 | RDKit | |
| Molar Refractivity | 52.49340000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 190.156894564 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.
External Resources
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MW = 190.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22O3.
