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Trimethylhydroquinone
CAS: 700-13-0 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
700-13-0
Molecular Formula:
C9H12O2
Molecular Weight:
152.19299999999998 g/mol
Names and Synonyms:
Trimethylhydroquinone
NSC 401617
2,3,5-Trimethyl-p-hydroquinone
2,3,5-Trimethyl-1,4-hydroquinone
Trimethylhydroquinone
1,4-Dihydroxy-2,3,5-trimethylbenzene
2,3,5-Trimethylhydroquinone
Trimethyl-p-hydroquinone
Pseudocumohydroquinone
ψ-Cumohydroquinone
2,3,5-Trimethyl-1,4-benzenediol
Hydroquinone, trimethyl-
1,4-Benzenediol, 2,3,5-trimethyl-
Identifiers:
SMILES:
Cc1cc(O)c(C)c(C)c1O
InChI:
InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.19 g/mol | Legacy Database |
| cas-name | Trimethylhydroquinone | Legacy Database | |
| cas-canonical-smile | OC=1C=C(C(O)=C(C1C)C)C | Legacy Database | |
| cas-inchi | InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=AUFZRCJENRSRLY-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 170-171 °C | Legacy Database | |
| LogP | 2.0230600000000005 | RDKit | |
| Molecular | Molecular Weight | 152.19299999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 40.46 Ų | RDKit |
| Molar | Molar Refractivity | 43.98260000000002 | RDKit |
