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2,3,6-Trimethylphenol
CAS: 2416-94-6 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2416-94-6
Molecular Formula:
C9H12O
Molecular Weight:
136.194 g/mol
Names and Synonyms:
2,3,6-Trimethylphenol
Phenol, 2,3,6-trimethyl-
2,3,6-Trimethylphenol
3-Hydroxypseudocumene
NSC 91509
Identifiers:
SMILES:
Cc1ccc(C)c(O)c1C
InChI:
InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi | InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QQOMQLYQAXGHSU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 58 °C None | Legacy Database |
| cas-name | 2,3,6-Trimethylphenol None | Legacy Database |
| wikipedia-name | 2,3,6-Trimethylphenol None | Legacy Database |
| molecular_mass | 136.19 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,3,6-Trimethylphenol None | Legacy Database |
| cas-boiling-point | 226 °C None | Legacy Database |
| cas-canonical-smile | OC=1C(=CC=C(C1C)C)C None | Legacy Database |
| LogP | 2.3174600000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.194 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.31780000000001 | RDKit |
