Basic information
- CAS
2217-60-9- Standard SMILES
Cc1cc(O)c(C(C)C)cc1O- InChIKey
OQIOHYHRGZNZCW-UHFFFAOYSA-N- Molecular formula
- C10H14O2
- Average molar mass
- 166.22 g/mol
- Monoisotopic mass
- 166.09937969
Overview
Thymohydroquinone has been reported in Calocedrus decurrens, Origanum compactum, and other organisms with data available.
Names & identifiers
- Preferred name
- Thymohydroquinone
- IUPAC
- 2-methyl-5-propan-2-ylbenzene-1,4-diol
- English name
- 2,5-Dihydroxy-p-cymene
- Molecular formula
- C10H14O2
- Molecular weight
- 166.22
Names & synonyms
Thymohydroquinone2217-60-9Thymoquinolp-Cymene-2,5-diol2-methyl-5-propan-2-ylbenzene-1,4-diol2-Methyl-5-isopropylhydroquinone1,4-Benzenediol, 2-methyl-5-(1-methylethyl)-1C2ICM1R8VDTXSID70176706RefChem:789404DTXCID1099197Hydrothymoquinone
Show more names
Thymohydroquinone (THQ)5-Isopropyl-2-methylhydroquinone2-Isopropyl-5-methyl-1,4-benzenediol2-Methyl-5-isopropylbenzene-1,4-diol2-methyl-5-propan-2-yl-benzene-1,4-diol
2-ISOPROPYL-5-METHYLBENZENE-1,4-DIOL2-methyl-5-(propan-2-yl)benzene-1,4-diolHydroquinone, 5-isopropyl-2-methyl-NSC 34803MFCD000457822,5-DIHYDROXY-P-CYMENE2-methyl-5-(1-methylethyl)-1,4-benzenediolNSC-34803
Database identifiers
- CAS
2217-60-9- PubChem CID
- 95779
- DTXSID
DTXSID70176706- ChEMBL
CHEMBL4204349
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 145
Physicochemical properties
- Melting point
- 148 °C · 148°C
- Boiling point
- 290 °C · 290°C (estimate)
- Density
- 1.006 · 1.0060 (rough estimate)
- refractive index
- 1.5277 · 1.5277 (estimate)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 1 mg/mL; · DMF: 1 mg/mL; DMSO: 1 mg/mL; Ethanol: 2 mg/mL; Ethanol:PBS (pH 7.2) (1:9): 0.1mg/mL
- form
- A crystalline solid
- pka
- 11.11 · 11.11±0.23(Predicted)
- color
- White to off-white
- Odor
- fennel
- Water Solubility
- Slightly soluble in cold water. Soluble in hot water and alcohol
- LogP
- 2.116 · 2.116 (est)
- FDA UNII
- 1 C2ICM1R8V · 1C2ICM1R8V
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Pharmacology
Metabolism/MetabolitesThymoquinol is a known human metabolite of Thymol.
Applications
UsesThymohydroquinone is a component of Black Cumin Seed Oil and Thyme. It is also a┬аreduction product of┬аThymoquinone (T413500), which is a phytochemical compound found in the plant Nigella sativa. Thymoquinone exhibits antioxidant and analgesic properties.
Preparation methods
Preparation2,5-Dihydroxy-p-cymene is prepared by reduction of Thymoquinone with Sulfurous acid or with the aid of a catalyst.
Suppliers25 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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