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Molecule
Thymol
CAS: 89-83-8 · C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89-83-8
- Molecular Formula
- C10H14O
- Molecular Mass
- 150.22 g/mol
Identifiers
CAS Registry Number
89-83-8
SMILES
Cc1ccc(C(C)C)c(O)c1
InChI Key
MGSRCZKZVOBKFT-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
Names and Synonyms
- Thymol Synonym
- Phenol, 5-methyl-2-(1-methylethyl)- Synonym
- Thymol Synonym
- 5-Methyl-2-(1-methylethyl)phenol Synonym
- p-Cymen-3-ol Synonym
- 3-Hydroxy-p-cymene Synonym
- 1-Methyl-3-hydroxy-4-isopropylbenzene Synonym
- 5-Methyl-2-isopropyl-1-phenol Synonym
- Thyme camphor Synonym
- 2-Hydroxy-1-isopropyl-4-methylbenzene Synonym
- 3-Methyl-6-isopropylphenol Synonym
- 2-Isopropyl-5-methylphenol Synonym
- 5-Methyl-2-isopropylphenol Synonym
- m-Thymol Synonym
- 6-Isopropyl-3-methylphenol Synonym
- 6-Isopropyl-m-cresol Synonym
- Thymol Chrystals Synonym
- NSC 11215 Synonym
- NSC 47821 Synonym
- NSC 49142 Synonym
- Apiguard Synonym
- T 0501 Synonym
- 5-Methyl-2-propan-2-ylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.221 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9699 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thymol | CAS Common Chemistry |
| Boiling Point | 233 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC(=CC=C1C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGSRCZKZVOBKFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | Thymol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.824020000000001 | RDKit |
| 2.824 | RDKit | |
| Molar Refractivity | 46.93280000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 150.104465068 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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Quick conversion
MW = 150.22 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O.
