icosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase ID: 157587
• Molecular Formular: C29H48O4
• Molecular Mass: 460.68902
• Monoisotopic Mass: 460.35526002
• SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3
• InChIKey: LTSJTDDQUOUKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: icosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• Synonyms: Caffeic acid eicosyl ester; Eicosanyl caffeate

Database IDs

• CAS Number: 905726-67-2
• MDL Number: MFCD19443524
• PubChem SID: 162251724
• PubChem CID: 5320238

CALCULATED PROPERTIES

• Acid pKa: 9.208644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 10.345097
• LogD (pH = 7.4): 10.33853
• Log P: 10.3451805
• Molar Refractivity: 139.2804 cm^3
• Polarizability: 54.50627 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 179 °C; 354.2 °F

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C29H48O4