Methyl Sorbate

CAT: 1596-AR-S10670-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-S10670-02Size:25 Units

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CAS Number

1515-80-6

Molecular Formula

C7H10O2

Molecular Weight

126.16

API Name

Sorbic acid

Chemical Information

Methyl sorbate

Methyl sorbate is a fatty acid ester.

CAS Number	1515-80-6
PubChem CID	5323650
IUPAC Name	methyl (2E,4E)-hexa-2,4-dienoate
Molecular Formula	C7H10O2
Molecular Weight	126.15
XLogP	1.6
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	9
Formal Charge	0
Complexity	134

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

CAS: 1515-80-6

CID: 5323650

Formula: C7H10O2

MW: 126.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	126.15
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	126.068079557
Monoisotopic Mass	126.068079557
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	134
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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