MA0005

[|JMOL view]

Compound Name: **3-methoxy-4-hydroxycinnamic acid** Common Name: Ferulic acid, FA IUPAC Name: (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid

CAS RN: 537-98-4 SMILES: Oc1ccc(cc1OC)/C=C/C(O)=O InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ InChIKey: KSEBMYQBYZTDHS-HWKANZROBE

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Molecular formula: C10H10O4 Molecular weight (average): 194.184 Molecular weight (monisotopic): 194.05790 Da Melting point: 170-172°C LogP (ACD v5.0 logD calculated): 1.64 +/- 0.36 pKa (ACD v5.0 pKa calculated): 4.04 +/- 0.40 (-COOH), 10.22 +/- 0.31 (-OH) Sodium affinity [1]: 160 +/- 2 kJ/mol Vapor pressure (ACD calculated): 3.34E-06 mmHg at 25°C Radical scavenging ability [2]: 15.7 ((+/-0.62)

//Spectral Information// [|IR Spectrum] ATR 1 cm-1 resolution [|UV Spectrum] 1 nm resolution in methanol [|UV spectrum] 1 nm resolution in acetonitrile [|SS-UV Spectrum] 1 nm resolution solid state diffuse reflectance measurement [|355nm MALDI spectrum] 355nm Positive ion spectrum acquired on a Bruker Ultraflex TOF-TOF [|355nm MALDI spectrum] 355nm Negative ion spectrum acquired on a Bruker Ultraflex TOF-TOF

//Sample Info:// Aldrich 98%, PN: 12870-8, (lot #: 01007JI)

//Notes//

//References// [1] Zhang, J., Knochenmuss, R., Stevenson, E., Zenobi, R., //The gas-phase sodium basicities of common matrix-assisted laser desorption/ionization matrices//, International Journal of Mass Spectrometry, 2002, 213, 237–250, DOI: [S1387-3806(01)00542-5] [2] 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: [10.1021/jf9813236]