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Thymoquinone
CAS: 490-91-5 | C10H12O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
490-91-5
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
Thymoquinone
2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-
p-Mentha-3,6-diene-2,5-dione
2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione
p-Cymene-2,5-dione
2-Isopropyl-5-methylbenzoquinone
2-Methyl-5-isopropyl-p-benzoquinone
Thymoquinone
2-Isopropyl-5-methyl-p-benzoquinone
Thymoquinon
5-Isopropyl-2-methyl-1,4-benzoquinone
2-Methyl-5-isopropyl-1,4-benzoquinone
2-Isopropyl-5-methyl-1,4-benzoquinone
5-Isopropyl-2-methyl-p-benzoquinone
NSC 2228
2-Isopropyl-5-methyl-p-benzophenone
2-Methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
2-Methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
Identifiers:
SMILES:
CC1=CC(=O)C(C(C)C)=CC1=O
InChI:
InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
Key Properties
Boiling Point
232 °C
CAS Common Chemistry
Melting Point
45.5 °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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thymoquinone | CAS Common Chemistry |
| Boiling Point | 232 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C(=O)C=C1C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEQHJBNSCLWCAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5 °C | CAS Common Chemistry |
| Name | Thymoquinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.6669 | RDKit |
| Molar Refractivity | 46.69200000000002 | RDKit |
