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1H-Indene, 1-(1-methoxy-1-methylethyl)- structure
1H-Indene, 1-(1-methoxy-1-methylethyl)- structure

1H-Indene, 1-(1-methoxy-1-methylethyl)-

Iupac Name:(2Z,4E)-hexa-2,4-dienoic acid
CAS No.:5309-57-9
Molecular Weight:112.128
1. Names and Identifiers
1.1 Name
1H-Indene, 1-(1-methoxy-1-methylethyl)-
1.2 CAS No.
5309-57-9
1.3 CID
1549236
1.4 Molecular Formula
C18H18FNO3S (isomer)
1.5 Inchi
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-
1.6 InChkey
WSWCOQWTEOXDQX-IAROGAJJSA-N
1.7 Canonical Smiles
CC=CC=CC(=O)O
1.8 Isomers Smiles
C/C=C/C=C\C(=O)O
2. 3D Conformer
3. Properties
3.1 Refractive Index
1.455
4. Computational chemical data
  • Molecular Weight:112.128g/mol
  • Molecular Formula:C18H18FNO3S
  • 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
6. Recommended Suppliers
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hexa-2,4-dienoic acid
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/11/25
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