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3,5-Dimethylphenol
CAS: 108-68-9 | C8H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-68-9
Molecular Formula:
C8H10O
Molecular Weight:
122.16699999999997 g/mol
Names and Synonyms:
3,5-Dimethylphenol
NSC 9268
1,3,5-Xylenol
1-Hydroxy-3,5-dimethylbenzene
3,5-Dimethylphenol
3,5-Xylenol
Phenol, 3,5-dimethyl-
Identifiers:
SMILES:
Cc1cc(C)cc(O)c1
InChI:
InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.16699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0090399999999997 | RDKit |
| molecular_mass | 122.17 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| cas-boiling-point | 219.5 °C None | Legacy Database |
| cas-canonical-smile | OC=1C=C(C=C(C1)C)C None | Legacy Database |
| cas-density | 0.9680 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=TUAMRELNJMMDMT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 64 °C None | Legacy Database |
| cas-name | 3,5-Dimethylphenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.5808 | RDKit |
