Identification

PhytoHub ID
PHUB001282
Name
Methylvanillate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
182.1733
Monoisotopic Mass
182.057908808
Chemical Formula
C9H10O4
IUPAC Name
vanillate
InChI Key
BVWTXUYLKBHMOX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
SMILES
COC(=O)C1=CC(OC)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.57e+00 g/l
LogS (ALOGPS)
-1.71
LogP (ALOGPS)
2.12
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
55.760000000000005
Refractivity
46.5274
Polarizability
18.09491265747998
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.896925778812261
pKa (strongest acidic)
8.99693700044588
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Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside MethylvanillatehumanfaecesC9H10O4182.057908808 Publications
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