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3,4,5-Trimethylphenol

CAT: 0931-T206039Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T206039Size:100 mg
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CAS Number
527-54-8
Target
Others
Related Pathways
Others
Purity
0.9976
Bioactivity
3,4,5-Trimethylphenol is a phenol derivative widely used in biochemical experiments and drug synthesis research.
Smiles
OC=1C=C(C(=C(C1)C)C)C
Molecular Formula
C9H12O
Molecular Weight
136.19
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3,4,5-Trimethylphenol

3,4,5-trimethylphenol is a phenol that consists of 1,2,3-trimethylbenzene having a single phenolic hydroxy substituent located at position 5. It derives from a hydride of a 1,2,3-trimethylbenzene.

CAS Number527-54-8
PubChem CID10696
IUPAC Name3,4,5-trimethylphenol
Molecular FormulaC9H12O
Molecular Weight136.19
XLogP3
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity99
SMILES
CC1=CC(=CC(=C1C)C)O
InChI
InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
InChIKey
FDQQNNZKEJIHMS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4,5-Trimethylphenol
CAS: 527-54-8
CID: 10696
Formula: C9H12O
MW: 136.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.19
XLogP33
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
Complexity99.3
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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