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2,3,5-Trimethylphenol
CAS: 697-82-5 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
697-82-5
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
2,3,5-Trimethylphenol
Phenol, 2,3,5-trimethyl-
2,3,5-Trimethylphenol
Isopseudocumenol
1-Hydroxy-2,3,5-trimethylbenzene
6-Hydroxypseudocumene
NSC 5296
3,5,6-Trimethylphenol
Identifiers:
SMILES:
Cc1cc(C)c(C)c(O)c1
InChI:
InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
Key Properties
Boiling Point
230.5 °C
CAS Common Chemistry
Melting Point
93.5 °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 | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| 136.088815004 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 |
| Molar Refractivity | 42.31780000000002 | RDKit |
