vanillic.gifJMOL view

Compound Name: 4-hydroxy-3-methoxybenzoic acid
Common Name: vanillic acid
IUPAC Name: 4-hydroxy-3-methoxybenzoic acid

CAS RN: 121-34-6
SMILES: Oc1ccc(cc1OC)C(O)=O
InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey: WKOLLVMJNQIZCI-UHFFFAOYAH

ChemSpider Permalink:
http://www.chemspider.com/Chemical-Structure.8155.html

Molecular Formula: C8H8O4
Molecular Weight (average): 168.1467
Molecular Weight (monisotopic): 168.04226 Da
Melting point: 209-212°C
LogP (ACD v5.0 logD calculated): 1.33 +/- 0.25
pKa (ACD v5.0 pKa calculated): 4.45 +/- 0.1
Vapor pressure (ACD calculated): 1.32E-05 mmHg at 25°C
Radical Scavenging Ability [1]: 2.4 ((+/-0.15)

Spectral Information
IR Spectrum ATR 1 cm-1 resolution
UV Spectrum 1nm resolution in methanol
UV spectrum 1 nm resolution in acetonitrile
SS-UV Spectrum 1nm resolution solid state diffuse reflectance measurement
355nm MALDI Spectrum 355nm Negative ion spectrum acquired on a Bruker Autoflex III
355nm MALDI Spectrum 355nm Positive ion spectrum acquired on a Bruker Autoflex III


Sample Info:
Aldrich PN: V2250 lot #: 50H7714

Notes

References
Radical Scavenging Ability [1]: 2.4 ((+/-0.15)
[1] S.S. Pekkarinen, H. Sto¨ckmann, K. Schwarz, I.M. Heinonen, A.I. Hopia Antioxidant Activity and Partitioning of Phenolic Acids in Bulk and Emulsified Methyl Linoleate, J. Agric. Food Chem. 1999, 47, 3036-3043 DOI: http://dx.doi.org/10.1021/jf9813236