Calcium sorbate

C₁₂H₁₄CaO₄CAS 7492-55-9262.32 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₁₂H₁₄CaO₄
Molar mass: 262.32 g/mol
Exact mass: 262.0518 Da
logP: 0.82Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2
Double bonds: E, E, E, EE/Z, in SMILES order

Identifiers

CAS number

7492-55-9

SMILES

C/C=C/C=C/C([O-])=O.C/C=C/C=C/C([O-])=O.[Ca+2]

InChIKey

DNNXNFMUPIEWFD-STWYSWDKSA-N

InChI

InChI=1S/C6H8O2.Ca/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/b3-2+,5-4+;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

2,4-Hexadienoic acid, calcium salt (2:1), (2E,4E)-
Sorbic acid, calcium salt
2,4-Hexadienoic acid, calcium salt, (E,E)-
2,4-Hexadienoic acid, calcium salt, (2E,4E)-
E 203

Work with Calcium sorbate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Potassium sorbate24634-61-576 % similar 2,4-Hexadienoic acid, potassium salt (1:1)590-00-176 % similar Sodium sorbate7757-81-576 % similar Calcium fumarate19855-56-261 % similar Iron(II) fumarate141-01-542 % similar Disodium fumarate17013-01-342 % similar Disodium maleate371-47-142 % similar Sorbic acid110-44-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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