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4-Methyl Catechol (3,4-Dihydroxytoluene)

CAT: 0459-154505Size: 500 gDry Ice: NoHazardous: No
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CAT#:0459-154505Size:500 g
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CAS Number
452-86-8

Chemical Information

4-Methylcatechol

4-methylcatechol is a methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has a role as an antioxidant, a carcinogenic agent, a hapten, a plant metabolite and a human metabolite.

CAS Number452-86-8
PubChem CID9958
IUPAC Name4-methylbenzene-1,2-diol
Molecular FormulaC7H8O2
Molecular Weight124.14
XLogP1.4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity92
SMILES
CC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChIKey
ZBCATMYQYDCTIZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methylcatechol
CAS: 452-86-8
CID: 9958
Formula: C7H8O2
MW: 124.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight124.14
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass124.052429494
Monoisotopic Mass124.052429494
Topological Polar Surface Area40.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity92.9
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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