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Calcium levulinate

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Name

Calcium levulinate

EINECS 209-725-9
CAS No. 591-64-0 Density N/A
PSA 114.40000 LogP -1.78900
Solubility almost transparency Melting Point 123 °C
Formula C10H14CaO6 Boiling Point 242.9 °C at 760 mmHg
Molecular Weight 270.29 Flash Point 115 °C
Transport Information N/A Appearance white powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 591-64-0 (Calcium levulinate) Hazard Symbols N/A
Synonyms

Levulinicacid, calcium salt (8CI);Pentanoic acid, 4-oxo-, calcium salt (9CI);4-Oxopentanoic acid calcium salt;Calcium Pharmacon;Calcium-Diasporal;Flanthin;Laevucalcin;Levucal;Levulin calcio;Mil-u-cal;

 

Calcium levulinate Specification

The Calcium levulinate, with the CAS registry number of 591-64-0, is also known as Laevucalcin. It belongs to the product categories of Ca (Calcium) Compounds; Classes of Metal Compounds; Typical Metal Compounds. Its EINECS registry number is 209-725-9. This chemical's molecular formula is C10H14CaO6 and molecular weight is 270.29. What's more, its IUPAC name is Calcium 4-oxopentanoate. This chemical's classification code is Drug / Therapeutic Agent. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, Calcium levulinate can be produced by furfuryl alcohol  through rearrangement, hydrolysis, and salify. And it can be used as nutrition medicine for acalcicosis.

Physical properties about Calcium levulinate are: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.29; (4)ACD/LogD (pH 7.4): -3.08; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.06; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.37 Å2; (13)Flash Point: 115 °C; (14)Enthalpy of Vaporization: 52.85 kJ/mol; (15)Boiling Point: 242.9 °C at 760 mmHg; (16)Vapour Pressure: 0.0109 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [Ca+2].O=C([O-])CCC(=O)C.[O-]C(=O)CCC(=O)C
(2) InChI: InChI=1/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2
(3) InChIKey: APKDPOQXVKRLEP-NUQVWONBAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 7250mg/kg (7250mg/kg)   Farmaco, Edizione Pratica. Vol. 26, Pg. 144, 1971.
rat LD50 oral 6140mg/kg (6140mg/kg)   Farmaco, Edizione Pratica. Vol. 26, Pg. 144, 1971.

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