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Methyl sorbate

CAT: 0013-GTR19246002-01Size: 50 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19246002-01Size:50 g
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Description
Methyl sorbate is an ester formed by the condensation of methanol and sorbic acid (hexa-2,4-dienoic acid) . Known for its fruity, floral aroma and taste, it is commonly used as a flavoring agent and fragrance in the food and cosmetic industries. Additionally, its potential as a starting material in the synthesis of various organic compounds, such as pharmaceuticals, agrochemicals, and polymers, has been researched.
CAS Number
1515-80-6
Smiles
C/C=C/C=C/C (OC) =O
Molecular Formula
C7H10O2
Molecular Weight
126.1531
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl sorbate

Methyl sorbate is a fatty acid ester.

CAS Number1515-80-6
PubChem CID5323650
IUPAC Namemethyl (2E,4E)-hexa-2,4-dienoate
Molecular FormulaC7H10O2
Molecular Weight126.15
XLogP1.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity134
SMILES
C/C=C/C=C/C(=O)OC
InChI
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+
InChIKey
KWKVAGQCDSHWFK-VNKDHWASSA-N
Chemical Structure
2D Structure
2D structure of Methyl sorbate
CAS: 1515-80-6
CID: 5323650
Formula: C7H10O2
MW: 126.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight126.15
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass126.068079557
Monoisotopic Mass126.068079557
Topological Polar Surface Area26.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity134
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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