Cas no 7529-33-1 (6-butoxy-6-oxohexanoic acid)

6-butoxy-6-oxohexanoic acid structure
6-butoxy-6-oxohexanoic acid structure
Product Name:6-butoxy-6-oxohexanoic acid
CAS No:7529-33-1
MF:C10H18O4
MW:202.247523784637
CID:1777020
PubChem ID:254533
Update Time:2025-04-21

6-butoxy-6-oxohexanoic acid Chemical and Physical Properties

Names and Identifiers

    • 6-butoxy-6-oxohexanoic acid
    • hexanedioic acid, monobutyl ester
    • Hexanedioic acid 1-butyl ester
    • NSC78939
    • UDHHXYYEUWKHMF-UHFFFAOYSA-N
    • SCHEMBL365683
    • NCIOpen2_004340
    • NSC-78939
    • 7529-33-1
    • 6-Butoxy-6-oxo-hexanoic acid
    • DTXSID90291889
    • monobutyl adipate
    • DS-005862
    • hexanedioic acid monobutyl ester
    • Inchi: 1S/C10H18O4/c1-2-3-8-14-10(13)7-5-4-6-9(11)12/h2-8H2,1H3,(H,11,12)
    • InChI Key: UDHHXYYEUWKHMF-UHFFFAOYSA-N
    • SMILES: O(C(CCCCC(=O)O)=O)CCCC

Computed Properties

  • Exact Mass: 202.12054
  • Monoisotopic Mass: 202.121
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 9
  • Complexity: 177
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.5
  • Topological Polar Surface Area: 63.6?2

Experimental Properties

  • Density: 1.054
  • Boiling Point: 316.2°C at 760 mmHg
  • Flash Point: 117.3°C
  • Refractive Index: 1.451
  • PSA: 63.6
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