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Home> Hot Product Listed 1   > 1,2:5,6-di-o-isopropylidenehexane-1,2,5,6-tetrol
9004-57-3 structure

1,2:5,6-di-o-isopropylidenehexane-1,2,5,6-tetrol

Iupac Name:2-[N-butyl-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate
CAS No.:9004-57-3
Molecular Weight:448.47400
Molecular Formula:C8H16O (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C23H24N6O4/c1-4-5-8-28(9-10-33-17(3)30)20-6-7-22(16(2)11-20)26-27-23-18(14-24)12-21(29(31)32)13-19(23)15-25/h6-7,11-13H,4-5,8-10H2,1-3H3
InChkey
ARSKJXYLLONUAJ-UHFFFAOYSA-N
Canonical Smiles
CCCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2C#N)[N+](=O)[O-])C#N)C
Properties
Melting Point
240-255ºC
Refractive Index
1.14
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26-S36
Reach Info
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

Computational chemical data
  • Molecular Weight:448.47400g/mol
  • Molecular Formula:C8H16O
  • Compound Is Canonicalized:True
  • Exact Mass:448.186
  • Monoisotopic Mass:448.186
  • Complexity:768
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:148A^2
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAMAAAADAjhmAYyyIMQRACb BiTSSwCiAAAhAgAoiAAIZIoKoCLAkZGHIAhggADYyA8QgEAOAACCQAACAAAAAQSAAAQAAAAAAAAA AA==
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