Isooctanoic acid,calcium salt (2:1) supplier

Name
calcium(II) isooctanoate
EINECS 284-090-9
CAS No. 84777-61-7
Density
Solubility
Melting Point
Formula C₁₆H₃₀CaO₄
Boiling Point 234.6 °C at 760 mmHg
Molecular Weight 326.485
Flash Point 116.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Isooctanoicacid, calcium salt (9CI);Calcium isooctanoate;Cem-All D 1O;Nuosyn Calcium;
PSA 80.26000
LogP 1.90540

Isooctanoic acid,calcium salt (2:1) Specification

The Isooctanoic acid,calcium salt (2:1), with the CAS registry number 84777-61-7 and EINECS registry number 284-090-9, has the systematic name and IUPAC name of calcium bis(6-methylheptanoate). It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₆H₃₀CaO₄.

The characteristics of Isooctanoic acid,calcium salt (2:1) are as followings: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 0.12; (5)ACD/BCF (pH 5.5): 10.89; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 113.91; (8)ACD/KOC (pH 7.4): 1.83; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 37.3 Å²; (13)Flash Point: 116.6 °C; (14)Enthalpy of Vaporization: 51.92 kJ/mol; (15)Boiling Point: 234.6 °C at 760 mmHg; (16)Vapour Pressure: 0.0182 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)CCCCC(C)C.[O-]C(=O)CCCCC(C)C
(2)InChI: InChI=1/2C8H16O2.Ca/c2*1-7(2)5-3-4-6-8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
(3)InChIKey: OXQUUWINCOYVJL-NUQVWONBAU

Product Name

calcium(II) isooctanoate

Isooctanoic acid,calcium salt (2:1) Specification

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