ferulic.gifJMOL 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

ChemSpider Permalink:
http://www.chemspider.com/Chemical-Structure.393368.html

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:
[[http://dx.doi.org/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: [[http://dx.doi.org/10.1021/jf9813236]]