2-[Benzyl(isopropyl)amino]-1-(4-cyclopentylphenyl)ethanol (2Z)-2-butenedioate (1:1)
[CAS# 85689-98-1]

Identification

• Name: 2-[Benzyl(isopropyl)amino]-1-(4-cyclopentylphenyl)ethanol (2Z)-2-butenedioate (1:1)
• Synonyms: Benzenemethanol, 4-cyclopentyl-α-(((1-methylethyl)(phenylmethyl)amino)methyl)-, (Z)-2-butenedioate, hydrate
• Molecular Formula: C₂₇H₃₅NO₅
• Molecular Weight: 453.57
• CAS Registry Number: 85689-98-1
• SMILES: O=C(O)\C=C/C(=O)O.OC(c1ccc(cc1)C2CCCC2)CN(C(C)C)Cc3ccccc3
• InChI: 1S/C23H31NO.C4H4O4/c1-18(2)24(16-19-8-4-3-5-9-19)17-23(25)22-14-12-21(13-15-22)20-10-6-7-11-20;5-3(6)1-2-4(7)8/h3-5,8-9,12-15,18,20,23,25H,6-7,10-11,16-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: ZVWUFJHQIKZJCG-BTJKTKAUSA-N

Properties

• Boiling point: 483.7°C at 760 mmHg (Cal.)
• Flash point: 189.4°C (Cal.)