Cas no 3420-36-8 (12-(3-octyloxiran-2-yl)dodecanoic acid)

12-(3-octyloxiran-2-yl)dodecanoic acid structure
3420-36-8 structure
Product Name:12-(3-octyloxiran-2-yl)dodecanoic acid
CAS No:3420-36-8
MF:C22H42O3
MW:354.567087650299
CID:1461626
PubChem ID:99116658
Update Time:2025-04-20

12-(3-octyloxiran-2-yl)dodecanoic acid Chemical and Physical Properties

Names and Identifiers

    • 12-(3-octyloxiran-2-yl)dodecanoic acid
    • 12-[(3R)-3-Octyloxiran-2-yl]dodecanoic acid
    • 2-oxiranedodecanoic acid, 3-octyl-, (3S)-
    • (+/-)-erythro-13,14-epoxy-docosanoic acid
    • 3β-Octyloxirane-2β-dodecanoic acid
    • NSYDMBURIUSUDH-LEWJYISDSA-N
    • 3420-36-8
    • DTXSID80883974
    • 2-Oxiranedodecanoic acid, 3-octyl-, (2R,3S)-rel-
    • cis-13,14-Epoxydocosanoic acid
    • Inchi： 1S/C22H42O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/t20-,21+/m0/s1
    • InChI Key： NSYDMBURIUSUDH-LEWJYISDSA-N
    • SMILES： O1[C@@H](CCCCCCCC)[C@H]1CCCCCCCCCCCC(=O)O

Computed Properties

  • Exact Mass: 354.31356
  • Monoisotopic Mass: 354.313395
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 19
  • Complexity: 316
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 49.8
  • XLogP3: 8.3

Experimental Properties

  • Density: 0.937
  • Boiling Point: 475°C at 760 mmHg
  • Flash Point: 151.6°C
  • Refractive Index: 1.468
  • PSA: 49.83

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