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4- (Hydroxymethyl) -2-methoxyphenol

CAT: 0127-OR1182-01Size: 25 gDry Ice: NoHazardous: No
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CAS Number
498-00-0
Synonyms
2-Hydroxy-5- (hydroxymethyl) anisole, 4-Hydroxy-3-methoxybenzyl alcohol, Vanillyl alcohol
MDL Number
MFCD00004659
Purity
97%
Smiles
COc1cc(CO)ccc1O

Chemical Information

Vanillyl alcohol

Vanillyl alcohol is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols.

CAS Number498-00-0
PubChem CID62348
IUPAC Name4-(hydroxymethyl)-2-methoxyphenol
Molecular FormulaC8H10O3
Molecular Weight154.16
XLogP0
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity116
SMILES
COC1=C(C=CC(=C1)CO)O
InChI
InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3
InChIKey
ZENOXNGFMSCLLL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vanillyl alcohol
CAS: 498-00-0
CID: 62348
Formula: C8H10O3
MW: 154.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.16
XLogP30
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass154.062994177
Monoisotopic Mass154.062994177
Topological Polar Surface Area49.7 Ų
Heavy Atom Count11
Formal Charge0
Complexity116
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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