MA0009

[|JMOL 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

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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: []