2,4,6-Trimethylphenol

CAT: 0127-OR322009-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR322009-01Size:5 g

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CAS Number

527-60-6

MDL Number

MFCD00002235

Purity

98%

Smiles

Cc1cc(C)c(O)c(C)c1

Chemical Information

2,4,6-Trimethylphenol

2,4,6-Trimethylphenol is a hydroxytoluene.

CAS Number	527-60-6
PubChem CID	10698
IUPAC Name	2,4,6-trimethylphenol
Molecular Formula	C9H12O
Molecular Weight	136.19
XLogP	2.7
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	99

SMILES

CC1=CC(=C(C(=C1)C)O)C

InChI

InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

InChIKey

BPRYUXCVCCNUFE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 527-60-6

CID: 10698

Formula: C9H12O

MW: 136.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	136.19
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	136.088815002
Monoisotopic Mass	136.088815002
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	99.3
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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