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2,4-Hexadienoic acid, (2E,4Z)- structure
2,4-Hexadienoic acid, (2E,4Z)- structure

2,4-Hexadienoic acid, (2E,4Z)-

Iupac Name:(2E,4Z)-hexa-2,4-dienoic acid
CAS No.:30361-30-9
Molecular Weight:112.128
1. Names and Identifiers
1.1 Name
2,4-Hexadienoic acid, (2E,4Z)-
1.2 Synonyms

(2e,4z)-2,4-hexadienoic acid (2e,4z)-hexa-2,4-dienoic acid (2e,4z)-sa (2e,4z)-sorbic acid AC1LT3UQ CHEBI:38361 LP019492 nsc49103 nsc50268 ZINC13509337

1.3 CAS No.
30361-30-9
1.4 CID
1550734
1.5 Molecular Formula
C6H8O2 (isomer)
1.6 Inchi
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4+
1.7 InChkey
WSWCOQWTEOXDQX-AWYLAFAOSA-N
1.8 Canonical Smiles
CC=CC=CC(=O)O
1.9 Isomers Smiles
C/C=C\C=C\C(=O)O
2. 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

3. Computational chemical data
  • Molecular Weight:112.128g/mol
  • Molecular Formula:C6H8O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.3
  • Exact Mass:112.052
  • Monoisotopic Mass:112.052
  • Complexity:123
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1