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Home> Hot Product Listed 1   > 1,2-Benzenedicarboxylicacid, decyl isononyl ester (9CI)
524674-08-6 structure

1,2-Benzenedicarboxylicacid, decyl isononyl ester (9CI)

Iupac Name:2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CAS No.:524674-08-6
EINECS(EC#): 283-000-5
Molecular Weight:205.257
Molecular Formula:C12H9N3O2 (isomer)
Names and Identifiers
Synonyms

1-decyl 2-(7-methyloctyl) phthalate AKOS030593750 CTK5H8753 decyl isononyl phthalate DTXSID10242292 einecs 306-162-1 LP014055 LP124198

Inchi
InChI=1S/C12H15NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h3-4,8,10,13H,1-2,5-7H2
InChkey
LSNPFVDQLTUQCE-UHFFFAOYSA-N
Canonical Smiles
C1CC(NC1)C2=CC3=C(C=C2)OCCO3
Properties
Density
1.329
Flash Point
154.7°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:205.257g/mol
  • Molecular Formula:C12H9N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:205.11
  • Monoisotopic Mass:205.11
  • Complexity:222
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:30.5A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAACRAAAAHgAQAAAADCzhmAYwBoLABACA AiBCAACCCAAgIAAIiIAOjIgNJiKEsRuGOCrk0BGKqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAA AA==
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