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9007-13-0
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Basic Information
CAS No.: 9007-13-0
Name: CALCIUM RESINATE
Molecular Structure:
Molecular Structure of 9007-13-0 (CALCIUM RESINATE)
Formula: C40H58CaO4
Molecular Weight: 642.96412
Synonyms: Calciumresinate;Resin acids and Rosin acids, calcium salts;KR 50M;Limed rosin;Metal Resinate 40B;Pinecrystal KR 50M;Resin acid calcium salts;Rosin acidcalcium salts;Rosin calcium salt;Uraprint 62-126;
EINECS: 232-694-8
Density: 1.15[at 20℃]
Boiling Point: 439.5 °C at 760 mmHg
Flash Point: 208.1 °C
Solubility: 42.6mg/L at 23℃
Appearance: tan-white powder
PSA: 80.26000
LogP: 7.74300
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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification:  4.1; Label: Flammable Solid

Specification

The Calcium resinate is an organic compound with the formula C40H58CaO4. The IUPAC name of this chemical is calcium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate. With the CAS registry number 9007-13-0, it is also named as 1-phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, calcium salt, (1R,4aR,4bR,10aR)- (2:1). The product's category is UVCBs-biological.

Physical properties about Calcium resinate are: (1)ACD/LogP: 6.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.59; (4)ACD/LogD (pH 7.4): 3.79; (5)ACD/BCF (pH 5.5): 6321.36; (6)ACD/BCF (pH 7.4): 99.52; (7)ACD/KOC (pH 5.5): 10031.41; (8)ACD/KOC (pH 7.4): 157.92; (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: 208.1 °C; (14)Enthalpy of Vaporization: 76.35 kJ/mol; (15)Boiling Point: 439.5 °C at 760 mmHg; (16)Vapour Pressure: 5.96E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)[C@]2(C)CCC[C@]3(C)[C@@H]1C(/C=C(/C(C)C)CC1)=C\C[C@@H]23.[O-]C(=O)[C@]3([C@@H]2C/C=C1/C=C(\CC[C@@H]1[C@@]2(C)CCC3)C(C)C)C
(2)InChI: InChI=1/2C20H30O2.Ca/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2/t2*16-,17+,19+,20+;/m00./s1 CopyCopied
(3)InChIKey: DWPDSISGRAWLLV-WGWAPXBFBX
(4)Std. InChI: InChI=1S/2C20H30O2.Ca/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2/t2*16-,17+,19+,20+;/m00./s1
(5)Std. InChIKey: DWPDSISGRAWLLV-JHZYRPMRSA-L