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Molecule
Trimethylhydroquinone
CAS: 700-13-0 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 700-13-0
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
700-13-0
SMILES
Cc1cc(O)c(C)c(C)c1O
InChI Key
AUFZRCJENRSRLY-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3
Names and Synonyms
- Trimethylhydroquinone Common Name
- 1,4-Benzenediol, 2,3,5-trimethyl- Synonym
- Hydroquinone, trimethyl- Synonym
- 2,3,5-Trimethyl-1,4-benzenediol Synonym
- ψ-Cumohydroquinone Synonym
- Pseudocumohydroquinone Synonym
- Trimethyl-p-hydroquinone Synonym
- 2,3,5-Trimethylhydroquinone Synonym
- 1,4-Dihydroxy-2,3,5-trimethylbenzene Synonym
- Trimethylhydroquinone Synonym
- 2,3,5-Trimethyl-1,4-hydroquinone Synonym
- 2,3,5-Trimethyl-p-hydroquinone Synonym
- NSC 401617 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 170-171 °C | CAS Common Chemistry |
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.193 g/mol | RDKit | |
| Name | Trimethylhydroquinone | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(C(O)=C(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AUFZRCJENRSRLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.0230600000000005 | RDKit |
| 2.0231 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 43.98260000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 152.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 152.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
