4-(ethenyloxy)butyl N-[3-({[4-(ethenyloxy)butoxy]carbonyl}amino)-4-methylphenyl]carbamate

• ChemBase ID: 138085
• Molecular Formular: C21H30N2O6
• Molecular Mass: 406.4727
• Monoisotopic Mass: 406.21038669
• SMILES: Cc1ccc(cc1NC(=O)OCCCCOC=C)NC(=O)OCCCCOC=C
• Canonical SMILES: C=COCCCCOC(=O)Nc1ccc(c(c1)NC(=O)OCCCCOC=C)C
• InChI: InChI=1S/C21H30N2O6/c1-4-26-12-6-8-14-28-20(24)22-18-11-10-17(3)19(16-18)23-21(25)29-15-9-7-13-27-5-2/h4-5,10-11,16H,1-2,6-9,12-15H2,3H3,(H,22,24)(H,23,25)
• InChIKey: RGENPSRZOHMDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethenyloxy)butyl N-[3-({[4-(ethenyloxy)butoxy]carbonyl}amino)-4-methylphenyl]carbamate
• IUPAC Traditional name: 4-(ethenyloxy)butyl N-[3-({[4-(ethenyloxy)butoxy]carbonyl}amino)-4-methylphenyl]carbamate
• Synonyms: VEctomer® 4220; Bis[4-(vinyloxy)butyl] (4-methyl-1,3-phenylene)biscarbamate; (4-甲基-1,3-亚苯基)二氨基甲酸-二[4-(乙烯氧基)丁基]酯

Database IDs

• CAS Number: 59453-75-7
• MDL Number: MFCD01863598
• PubChem SID: 24873062; 162232343
• PubChem CID: 4584085

CALCULATED PROPERTIES

• Acid pKa: 12.729758
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.270713
• LogD (pH = 7.4): 4.270711
• Log P: 4.270713
• Molar Refractivity: 112.5638 cm^3
• Polarizability: 42.58314 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 °C(lit.)
• Flash Point: 148 °C; 298 °F

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Compostion: Bis[4-(vinyloxy)butyl] (2-methyl-1,3-phenylene)biscarbamate isomer, 20%
• Linear Formula: CH3C6H3[NHCO2(CH2)4OCH=CH2]2

DETAILS

Sigma Aldrich - 496510

Legal Information
Product of Morflex, Inc.
VEctomer is a registered trademark of Vertellus Specialties, Inc.