Sorbic acid

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CAS Number

110-44-1

Synonyms

2,4-Hexadienoic acid

MDL Number

MFCD00002703

Smiles

C/C=C/C=C/C (=O) O

Molecular Formula

C6H8O2

Molecular Weight

112.13 g/mol

Controlled

Chemical Information

Sorbic Acid

Sorbic acid is a hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring. It is a hexadienoic acid, a polyunsaturated fatty acid, a medium-chain fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a sorbate.

CAS Number	110-44-1
PubChem CID	643460
IUPAC Name	(2E,4E)-hexa-2,4-dienoic acid
Molecular Formula	C6H8O2
Molecular Weight	112.13
XLogP	1.3
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	122

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-MQQKCMAXSA-N

Chemical Structure

2D Structure

CAS: 110-44-1

CID: 643460

Formula: C6H8O2

MW: 112.13

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	112.13
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	112.052429494
Monoisotopic Mass	112.052429494
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	122
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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HY-N0626-01	Sorbic acid

Sorbic acid

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