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Calcium octadecanoate

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Name

Calcium octadecanoate

EINECS 266-106-6
CAS No. 66071-81-6 Density N/A
PSA 80.26000 LogP 9.99560
Solubility N/A Melting Point 179oC
Formula C36H70CaO4 Boiling Point 359.4 °C at 760 mmHg
Molecular Weight 607.02 Flash Point 162.4 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 66071-81-6 (CALCIUM STEARATE) Hazard Symbols N/A
Synonyms

Hydrogenatedtallow acid calcium salt;

 

Calcium octadecanoate Specification

The Fatty acids, tallow,hydrogenated, calcium salts, with the CAS registry number 66071-81-6, is also known as Octadecanoic acid, calcium salt (2:1). It belongs to the classification code of TSCA UVCB. Its EINECS registry number is 216-472-8. This chemical's molecular formula is C36H70CaO4 and molecular weight is 607.02. What's more, both its IUPAC name and systematic name are the same which is called Calcium octadecanoate. When you are dealing with this chemical, you should be very careful. The gas can not be breathed. You should avoid contacting with skin and eyes.

Physical properties about Fatty acids, tallow,hydrogenated, calcium salts are: (1)ACD/LogP: 8.216; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.42; (4)ACD/LogD (pH 7.4): 5.63; (5)ACD/BCF (pH 5.5): 165268.90; (6)ACD/BCF (pH 7.4): 2651.33; (7)ACD/KOC (pH 5.5): 112327.90; (8)ACD/KOC (pH 7.4): 1802.02; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 162.4 °C; (14)Enthalpy of Vaporization: 63.84 kJ/mol; (15)Boiling Point: 359.4 °C at 760 mmHg ; (16)Vapour Pressure: 8.58E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [Ca+2].[O-]C(=O)CCCCCCCCCCCCCCCCC.[O-]C(=O)CCCCCCCCCCCCCCCCC
(2) InChI: InChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
(3) InChIKey: CJZGTCYPCWQAJB-UHFFFAOYSA-L

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