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Molecule
2,3,5-Trimethylphenol
CAS: 697-82-5 · C9H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 697-82-5
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
697-82-5
SMILES
Cc1cc(C)c(C)c(O)c1
InChI Key
OGRAOKJKVGDSFR-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
Names and Synonyms
- 2,3,5-Trimethylphenol Systematic Name
- Phenol, 2,3,5-trimethyl- Synonym
- 2,3,5-Trimethylphenol Synonym
- Isopseudocumenol Synonym
- 1-Hydroxy-2,3,5-trimethylbenzene Synonym
- 6-Hydroxypseudocumene Synonym
- NSC 5296 Synonym
- 3,5,6-Trimethylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| Boiling Point | 230.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(C=C(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGRAOKJKVGDSFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93.5 °C | CAS Common Chemistry |
| Name | 2,3,5-Trimethylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3174600000000005 | RDKit |
| 2.3175 | RDKit | |
| 2.15 | chempirical lib | |
| Molar Refractivity | 42.31780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 136.088815004 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.
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MW = 136.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
