Cas no 93940-59-1 (Octanoic acid,(1R,2S,5R)-5-ethyl-2-(1-methylethyl)cyclohexyl ester, rel-)

Octanoic acid,(1R,2S,5R)-5-ethyl-2-(1-methylethyl)cyclohexyl ester, rel- structure
93940-59-1 structure
Product Name:Octanoic acid,(1R,2S,5R)-5-ethyl-2-(1-methylethyl)cyclohexyl ester, rel-
CAS No:93940-59-1
MF:C18H34O2
MW:282.461366176605
CID:807800
PubChem ID:44147085
Update Time:2025-04-19

Octanoic acid,(1R,2S,5R)-5-ethyl-2-(1-methylethyl)cyclohexyl ester, rel- Chemical and Physical Properties

Names and Identifiers

    • Octanoic acid,(1R,2S,5R)-5-ethyl-2-(1-methylethyl)cyclohexyl ester, rel-
    • (1alpha,2beta,5alpha)-2-isopropyl-5-methylcyclohexyl octanoate
    • [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] octanoate
    • NS00065126
    • 93940-59-1
    • EINECS 300-456-3
    • Octanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1alpha,2beta,5alpha)-
    • Inchi： 1S/C18H34O2/c1-5-6-7-8-9-10-18(19)20-17-13-15(4)11-12-16(17)14(2)3/h14-17H,5-13H2,1-4H3/t15-,16+,17-/m0/s1
    • InChI Key： YBENVMAMNHOPRF-BBWFWOEESA-N
    • SMILES： O(C(CCCCCCC)=O)[C@H]1C[C@@H](C)CC[C@@H]1C(C)C

Computed Properties

  • Exact Mass: 282.256
  • Monoisotopic Mass: 282.256
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 9
  • Complexity: 273
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 26.3A^2
  • XLogP3: 6.6

Experimental Properties

  • Density: 0.9
  • Boiling Point: 324°Cat760mmHg
  • Flash Point: 161.1°C
  • Refractive Index: 1.458

Octanoic acid,(1R,2S,5R)-5-ethyl-2-(1-methylethyl)cyclohexyl ester, rel- Related Literature

93940-59-1 (Octanoic acid,(1R,2S,5R)-5-ethyl-2-(1-methylethyl)cyclohexyl ester, rel-) Related Products

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