2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate

• ChemBase ID: 128703
• Molecular Formular: C24H27NO2
• Molecular Mass: 361.47668
• Monoisotopic Mass: 361.20417911
• SMILES: N#C/C(=C(/c1ccccc1)\c1ccccc1)/C(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCC(COC(=O)/C(=C(\c1ccccc1)/c1ccccc1)/C#N)CC
• InChI: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
• InChIKey: FMJSMJQBSVNSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
• IUPAC Traditional name: octocrylene
• Synonyms: 2-Ethylhexyl 2-cyano-3,3-diphenylacrylate; 2-Ethylhexyl 2-cyano-3,3-diphenylacrylate; Octocrylene; 2-Ethylhexyl 2-cyano-3,3-diphenylacrylate; Octocrylene; 2-氰基-3,3-二苯基丙烯酸异辛酯; 2-氰基-3,3-二苯基丙烯酸异辛酯; 氰双苯丙烯酸辛酯

Database IDs

• CAS Number: 6197-30-4
• EC Number: 228-250-8
• MDL Number: MFCD00059260
• PubChem SID: 162223009; 24866036
• PubChem CID: 22571
• CHEMBL: 1201147
• Chemspider ID: 21165
• Unique Ingredient Identifier: 5A68WGF6WM
• Wikipedia Title: Octocrylene

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.7829485
• LogD (pH = 7.4): 6.7829485
• Log P: 6.7829485
• Molar Refractivity: 118.5835 cm^3
• Polarizability: 42.478615 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -10 °C(lit.); 14 °C
• Boiling Point: 218 °C at 1.5 mmHg; 218 °C/1.5 mmHg(lit.)
• Flash Point: 113 °C; 235 °F; 235.4 °F
• Density: 1.05 g/cm^3; 1.051 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.567(lit.); n20/D 1.567±0.001

Safety Information

• German water hazard class: 1
• Risk Statements: 52
• GHS Hazard statements: H413

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Pharmacopeia Traceability: traceable to USP 1477411
• Linear Formula: (C6H5)2C=C(CN)CO2CH2CH(C2H5)(CH2)3CH3

DETAILS

Sigma Aldrich - 415820

Packaging
50, 250 mL in poly bottle