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3-Cyclobutene-1,2-dione, 3,4-bis(pentyloxy)- structure
3-Cyclobutene-1,2-dione, 3,4-bis(pentyloxy)- structure

3-Cyclobutene-1,2-dione, 3,4-bis(pentyloxy)-

CAS No.:9050-36-6
Molecular Weight:180.15588
1. Names and Identifiers
1.1 Name
3-Cyclobutene-1,2-dione, 3,4-bis(pentyloxy)-
1.2 Synonyms

3,4-Bis(pentyloxy)cyclobut-3-ene-1,2-dione 3,4-dipentoxycyclobut-3-ene-1,2-dione 3-Cyclobutene-1,2-dione, 3,4-bis(pentyloxy)- 61732-54-5 CTK2D3598 DTXSID30602894

1.3 CAS No.
9050-36-6
1.4 Molecular Formula
C15H28O2 (isomer)
1.5 Inchi
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1
1.7 Canonical Smiles
OCC(O)C(O)C(O)C(O)C=O
2. 3D Conformer
3. Properties
3.1 Melting Point
240℃ (dec.)
3.2 Boiling Point
738.3°C at 760 mmHg
4. Safety and Handling
4.1 Safety Statements
S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:180.15588g/mol
  • Molecular Formula:C15H28O2
  • XLogP3-AA:_2.9
  • Exact Mass:180.063388
  • Monoisotopic Mass:180.063388
  • Complexity:138
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:118
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Question & Answer
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