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| CAS No.: | 6107-56-8 |
|---|---|
| Name: | CALCIUM CAPRYLATE, MONOHYDRATE |
| Molecular Structure: | |
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| Formula: | C16H30CaO4 |
| Molecular Weight: | 344.50 |
| Synonyms: | Octanoicacid, calcium salt (8CI,9CI);Calcium caprylate;Calcium octanoate;Calciumoctoate;Calcium octylate;Caprylic acid, calcium salt;Octlife Ca; |
| EINECS: | 228-067-3 |
| Density: | 1.18 |
| Melting Point: | 238℃ |
| Boiling Point: | 239.3 °C at 760 mmHg |
| Flash Point: | 107.4 °C |
| Solubility: | 1.9g/L at 20℃ |
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Specification
This chemical is called Octanoic acid, calciumsalt (2:1), and it can also be named as Calcium octanoate. With the molecular formula of C16H30CaO4, its molecular weight is 344.50. The CAS registry number of this chemical is 6107-56-8.
Other characteristics of the Octanoic acid, calciumsalt (2:1) can be summarised as followings: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 15.19; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 145.03; (8)ACD/KOC (pH 7.4): 2.33; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 107.4 °C; (14)Enthalpy of Vaporization: 50.32 kJ/mol; (15)Boiling Point: 239.3 °C at 760 mmHg; (16)Vapour Pressure: 0.022 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [Ca+2].[O-]C(=O)CCCCCCC.[O-]C(=O)CCCCCCC
2.InChI: InChI=1/2C8H16O2.Ca/c2*1-2-3-4-5-6-7-8(9)10;/h2*2-7H2,1H3,(H,9,10);/q;;+2/p-2
3.InChIKey: NDWWLJQHOLSEHX-NUQVWONBAF