Cas no 28645-03-6 (1-Pentalenecarboxylicacid, 1a,2,3,3ab,4,5,6,6ab-octahydro-3b-methyl- (8CI))

1-Pentalenecarboxylicacid, 1a,2,3,3ab,4,5,6,6ab-octahydro-3b-methyl- (8CI) structure
28645-03-6 structure
Product Name:1-Pentalenecarboxylicacid, 1a,2,3,3ab,4,5,6,6ab-octahydro-3b-methyl- (8CI)
CAS No:28645-03-6
MF:C10H16O2
MW:168.232843399048
CID:271340
PubChem ID:34299
Update Time:2025-04-19

1-Pentalenecarboxylicacid, 1a,2,3,3ab,4,5,6,6ab-octahydro-3b-methyl- (8CI) Chemical and Physical Properties

Names and Identifiers

    • 1-Pentalenecarboxylicacid, 1a,2,3,3ab,4,5,6,6ab-octahydro-3b-methyl- (8CI)
    • 3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylic acid
    • 3-methyloctahydro-1-pentalenecarboxylic acid
    • 3-METHYLOCTAHYDROPENTALENE-1-CARBOXYLIC ACID
    • 28645-03-6
    • DTXSID20951308
    • SCHEMBL3770084
    • AKOS006271500
    • Inchi： 1S/C10H16O2/c1-6-5-9(10(11)12)8-4-2-3-7(6)8/h6-9H,2-5H2,1H3,(H,11,12)
    • InChI Key： ALROYFVGHBWREY-UHFFFAOYSA-N
    • SMILES： OC(C1CC(C)C2CCCC21)=O

Computed Properties

  • Exact Mass: 168.11508
  • Monoisotopic Mass: 168.11503
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 200
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 4
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 37.3
  • XLogP3: 2.6

Experimental Properties

  • Density: 1.084
  • Boiling Point: 269°C at 760 mmHg
  • Flash Point: 127.3°C
  • Refractive Index: 1.501
  • PSA: 37.3

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