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| CAS No.: | 7492-55-9 |
|---|---|
| Name: | Calcium sorbate |
| Molecular Structure: | |
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| Formula: | C12H14CaO4 |
| Molecular Weight: | 262.32 |
| Synonyms: | 2,4-hexadienoic acid, calcium salt, (2E,4E)- (2:1);calcium di[(2E,4E)-hexa-2,4-dienoate];HSDB 587;Sorbic acid, calcium salt;UNII-2P47R6817F; |
| EINECS: | 231-321-6 |
| Boiling Point: | 233 °C at 760 mmHg |
| Flash Point: | 139.9 °C |
| PSA: | 52.60000 |
| LogP: | 2.25240 |
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Specification
The Calcium sorbate, with the CAS registry number 7492-55-9 and EINECS registry number 231-321-6, has the systematic name of calcium di[(2E,4E)-hexa-2,4-dienoate]. It is the calcium salt of sorbic acid, and belongs to the following product categories: Ca (Calcium) Compounds; Classes of Metal Compounds; Typical Metal Compounds. And the molecular formula of the chemical is C12H14CaO4. It is a kind of polyunsaturated fatty acid salt, and commonly-used as food preservative.
The physical properties of Calcium sorbate are as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/LogD (pH 7.4): -1.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.26; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2 ; (13)Flash Point: 139.9 °C; (14)Enthalpy of Vaporization: 51.74 kJ/mol; (15)Boiling Point: 233 °C at 760 mmHg; (16)Vapour Pressure: 0.02 mmHg at 25°C.
Preparation and uses of Calcium sorbate: It can be prepared by calcium carbonate and sorbic acid, and it is a neutralization reaction. Besides, it is always used as corrosion remover and mould inhibitor.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].O=C([O-])\C=C\C=C\C.[O-]C(=O)\C=C\C=C\C
(2)InChI: InChI=1/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2/b2*3-2+,5-4+;
(3)InChIKey: MCFVRESNTICQSJ-AXDCTYHGBC