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Chemical structure of Methyl isovanillate

GC63069

Methyl isovanillate

Also known as methyl 3-hydroxy-4-methoxybenzoate

Methyl isovanillate is a secondary metabolite isolated from Vitex agnus-castus

ChemicalCAS6702-50-7MW182.17FormulaC9H10O4
CAS number
6702-50-7
Molecular weight
182.17
Formula
C9H10O4
InChIKey
QXOXUEFXRSIYSW-UHFFFAOYSA-N
Catalogue number
GC63069
Brand
GLPBIO
Computed properties PubChem CID 4056967 · XLogP 1.8 · TPSA 55.8 Ų · H-bond donors 1
XLogP
1.8
TPSA
55.8 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
13

SMILES COC1=C(C=C(C=C1)C(=O)OC)O

Computed descriptors from PubChem (CID 4056967), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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