CAS No.588-62-5,Calcium cinnamate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	588-62-5
Name:	Calcium cinnamate

Formula:	C₁₈H₁₄CaO₄
Molecular Weight:	334.38
Synonyms:	2-Propenoicacid, 3-phenyl-, calcium salt (9CI);Cinnamic acid, calcium salt (8CI);Calciumcinnamate;
EINECS:	209-622-9
Boiling Point:	265 °C at 760 mmHg
Flash Point:	189.5 °C
PSA:	52.60000
LogP:	3.41460

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Specification

The Calcium cinnamate, with CAS registry number 588-62-5, has the systematic name of calcium bis[(2E)-3-phenylprop-2-enoate]. And its IUPAC name is calcium (E)-3-phenylprop-2-enoate. Besides this, it is also called 2-propenoic acid, 3-phenyl-, calcium salt, (2E)- (2:1). And the chemical formula of this chemical is C₁₈H₁₄CaO₄. What's more, its EINECS is 209-622-9.

Physical properties of Calcium cinnamate: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): -0.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.54; (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)Enthalpy of Vaporization: 53.13 kJ/mol; (14)Vapour Pressure: 0.00471 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)\C=C\c1ccccc1.[O-]C(=O)\C=C\c1ccccc1
(2)InChI: InChI=1/2C9H8O2.Ca/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);/q;;+2/p-2/b2*7-6+;
(3)InChIKey: FPCWKNLZGKFYTL-RLKZODRMBR
(4)Std. InChI: InChI=1S/2C9H8O2.Ca/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);/q;;+2/p-2/b2*7-6+;
(5)Std. InChIKey: FPCWKNLZGKFYTL-RWUXNGIBSA-L