Cas no 6221-62-1 (bicyclo3.3.1nonane-3-carboxylic acid)

bicyclo3.3.1nonane-3-carboxylic acid structure
6221-62-1 structure
Product Name:bicyclo3.3.1nonane-3-carboxylic acid
CAS No:6221-62-1
MF:C10H16O2
MW:168.232843399048
CID:2670579
PubChem ID:557345
Update Time:2025-04-21

bicyclo3.3.1nonane-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • (1β,3α,5β)-Bicyclo[3.3.1]nonane-3-carboxylic acid
    • bicyclo[3.3.1]nonane-3-carboxylic acid
    • bicyclo3.3.1nonane-3-carboxylic acid
    • 6221-62-1
    • XJKUZAYHWMSZNC-UHFFFAOYSA-N
    • Bicyclo[3.3.1]nonane-3-carboxylicacid
    • SCHEMBL853292
    • EN300-88499
    • Z414834580
    • rac-(1R,3S,5S)-Bicyclo[3.3.1]nonane-3-carboxylic acid
    • GAA22162
    • DTXCID00290707
    • MFCD30339401
    • (1beta,3alpha,5beta)-Bicyclo[3.3.1]nonane-3-carboxylic acid
    • DB-360180
    • AKOS004120321
    • Bicyclo(3.3.1)nonane-3-carboxylic acid
    • DTXSID60339626
    • Endo-bicyclo[3.3.1]nonan-3-carboxylic acid
    • UAA48918
    • AT21609
    • CS-0291191
    • UAA48916
    • rac-(1R,3R,5S)-Bicyclo[3.3.1]nonane-3-carboxylic acid, exo
    • AKOS022637728
    • Inchi: 1S/C10H16O2/c11-10(12)9-5-7-2-1-3-8(4-7)6-9/h7-9H,1-6H2,(H,11,12)
    • InChI Key: XJKUZAYHWMSZNC-UHFFFAOYSA-N
    • SMILES: OC(C1CC2CCCC(C1)C2)=O

Computed Properties

  • Exact Mass: 168.115029749Da
  • Monoisotopic Mass: 168.115029749Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 176
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.7
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • Density: 1.1±0.1 g/cm3
  • Boiling Point: 284.2±8.0 °C at 760 mmHg
  • Flash Point: 133.4±13.1 °C
  • Vapor Pressure: 0.0±1.2 mmHg at 25°C

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