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Home> Hot Product Listed M   > MOLPORT-005-382-994
19139-31-2 structure

MOLPORT-005-382-994

Iupac Name:dihexyl (E)-but-2-enedioate
CAS No.:19139-31-2
Molecular Weight:284.396
Molecular Formula:C18H17N3O4 (isomer)
Names and Identifiers
Synonyms

3,4-dimethyl-5-[(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)sulfamoyl]benzoic acid MCULE-8113544643 T6798653 Z133873810

Inchi
InChI=1S/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3/b12-11+
InChkey
QMCVOSQFZZCSLN-VAWYXSNFSA-N
Canonical Smiles
CCCCCCOC(=O)C=CC(=O)OCCCCCC
Isomers Smiles
CCCCCCOC(=O)/C=C\C(=O)OCCCCCC
Properties
Vapour
2.43E-05mmHg at 25°C
Refractive Index
1.456
HS Code
2917190090
Safety and Handling
Safety Statements
A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
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:284.396g/mol
  • Molecular Formula:C18H17N3O4
  • Compound Is Canonicalized:True
  • Exact Mass:284.199
  • Monoisotopic Mass:284.199
  • Complexity:256
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACI ACDSCAAAAAAAAAAICAAAAEAABAIAIAACEAAEAAAAIYGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:+86-311-85355123
  • Fax:+86-311-85355123
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  • Tel:+1-(856)-722 7037
  • Fax:+1-(856)-439 1977
 
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