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Vanillic acid

CAT: 0957-S5343-02Size: 1 gDry Ice: YesHazardous: No
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Description
Vanillic acid (4-hydroxy-3-methoxybenzoic acid) is a flavoring agent which is also an intermediate in the production of vanillin from ferulic acid. Vanillic acid inhibits NF-κB activation. Anti-inflammatory, antibacterial, and chemopreventive effects.
CAS Number
121-34-6
Synonyms
4-hydroxy-3-methoxybenzoic acid
Target
NF-κB
Activity
NF-κB
Molecular Formula
C8H8O4
Storage Conditions
2 years -80 in solvent

Chemical Information

Vanillic Acid

Vanillic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a vanillate.

CAS Number121-34-6
PubChem CID8468
IUPAC Name4-hydroxy-3-methoxybenzoic acid
Molecular FormulaC8H8O4
Molecular Weight168.15
XLogP1.4
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity168
SMILES
COC1=C(C=CC(=C1)C(=O)O)O
InChI
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey
WKOLLVMJNQIZCI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vanillic Acid
CAS: 121-34-6
CID: 8468
Formula: C8H8O4
MW: 168.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.15
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass168.04225873
Monoisotopic Mass168.04225873
Topological Polar Surface Area66.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity168
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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CatalogName
AB1695Vanillic acid

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