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2,3,6-Trimethylphenol

CAT: 0804-HY-W128333-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W128333-01Size:100 g
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Description
2,3,6-Trimethylphenol (3-Hydroxypseudocumene) is an organic intermediate. The oxidation of 2,3,6-Trimethylphenol is the key step for the production of 2,3,5-trimethylbenzoquinone[1].
CAS Number
2416-94-6
Product Name Alternative
3-Hydroxypseudocumene
UNSPSC
12352005
Hazard Statement
H315, H317, H318
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
99.92
Smiles
OC=1C(=CC=C(C1C)C)C
Molecular Formula
C9H12O
Molecular Weight
136.19
Precautions
H315, H317, H318
References & Citations
[1]Ying Li, et al. An effective oxidation of 2,3,6-trimethylphenol to 2,3,5-trimethylbenzoquinone using Fenton's reagent under mild conditions. Chemical Engineering Journal. Volume 146, Issue 2, 1 February 2009, Pages 270-274.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

2,3,6-Trimethylphenol

2,3,6-Trimethylphenol is a hydroxytoluene.

CAS Number2416-94-6
PubChem CID17016
IUPAC Name2,3,6-trimethylphenol
Molecular FormulaC9H12O
Molecular Weight136.19
XLogP2.7
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity111
SMILES
CC1=C(C(=C(C=C1)C)O)C
InChI
InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
InChIKey
QQOMQLYQAXGHSU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3,6-Trimethylphenol
CAS: 2416-94-6
CID: 17016
Formula: C9H12O
MW: 136.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.19
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass136.088815002
Monoisotopic Mass136.088815002
Topological Polar Surface Area20.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity111
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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