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Home> Encyclopedia > Hot Product Listed 2   > 2-Butenedioic acid,2-propyl-, (2E)-
5469-28-3 structure

2-Butenedioic acid,2-propyl-, (2E)-

Iupac Name:(E)-2-propylbut-2-enedioic acid
CAS No.:5469-28-3
Molecular Weight:158.153
Molecular Formula:C7H10O4 (isomer)
Names and Identifiers
Synonyms

2-Butenedioicacid, 2-propyl-, (E)- (9CI) AKOS022635729 Fumaric acid, propyl- (6CI) NSC 25310 nsc25310 nsc-25310 Propylfumaric acid SCHEMBL155966 ZINC4536687

Inchi
InChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4+
InChkey
CCKSYUMJLIMSQK-SNAWJCMRSA-N
Canonical Smiles
CCCC(=CC(=O)O)C(=O)O
Isomers Smiles
CCC/C(=C\C(=O)O)/C(=O)O
Properties
Density
1.247
Boiling Point
341.3°C at 760 mmHg
Refractive Index
1.503
Flash Point
174.4°C
HS Code
2917190090
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

Precursor and Product
product :
1821-02-9
1821-02-9
Computational chemical data
  • Molecular Weight:158.153g/mol
  • Molecular Formula:C7H10O4
  • Compound Is Canonicalized:True
  • Exact Mass:158.058
  • Monoisotopic Mass:158.058
  • Complexity:193
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6A^2
  • Heavy Atom Count:11
  • 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: AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAACCAAAAgCI AiDSCAAAAAAgAAAACAEAAEgABBIAAQAAUAAEgAAIEYKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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