Cholesteryl erucate

• CAS: 24516-39-0
• Catalog Number: ACM24516390
• Category: Other Products; Cholesteryl Esters
• Molecular Weight: 707.21
• Molecular Formula: C49H86O2
• Synonyms: 5-Cholesten-3beta-ol 3-erucate
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-docos-13-enoate
• Canonical SMILES: CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
• InChI: InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
• InChI Key: SQHUGNAFKZZXOT-QXAJUEOOSA-N
• Boiling Point: 710.2ºC at 760mmHg
• Melting Point: 44-46 °C
• Flash Point: 384.6 °C
• Density: 0.95 g/cm³
• Appearance: White to off-white solid
• Storage: -20 °C
• CNo.Chain: C22:1
• Complexity: 1040
• Compound Derivative: Erucate
• Exact Mass: 706.66278198
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
• Monoisotopic Mass: 706.66278198
• Refractive Index: 1.509
• Topological Polar Surface Area: 26.3 Ų
• WGK Germany: 3