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cis,trans-Sorbic Acid

CAT: 0572-TRC-S676898-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S676898-50MGSize:50 mg
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CAS Number
5309-57-9
Synonyms
(2Z,4E)-2,4-Hexadienoic acid; 2-cis,4-trans-Hexadienoic acid
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
C\C=C\C=C/C(=O)O
Molecular Formula
C6H8O2
Molecular Weight
112.13
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(2Z,4E)-hexa-2,4-dienoic acid

(2Z,4E)-hexa-2,4-dienoic acid is one of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively.

CAS Number5309-57-9
PubChem CID1549236
IUPAC Name(2Z,4E)-hexa-2,4-dienoic acid
Molecular FormulaC6H8O2
Molecular Weight112.13
XLogP1.3
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity122
SMILES
C/C=C/C=C\C(=O)O
InChI
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-
InChIKey
WSWCOQWTEOXDQX-IAROGAJJSA-N
Chemical Structure
2D Structure
2D structure of (2Z,4E)-hexa-2,4-dienoic acid
CAS: 5309-57-9
CID: 1549236
Formula: C6H8O2
MW: 112.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.13
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass112.052429494
Monoisotopic Mass112.052429494
Topological Polar Surface Area37.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity122
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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