Basic information
- Name:
Pentanoic acid,3-methyl-2-oxo-, calcium salt (2:1)
- Superlist Name:
- Calcium 3-methyl-2-oxovalerate
- CAS No.:
66872-75-1
- Molecular Structure:
- Formula:
- C12H18CaO6
- Molecular Weight:
- 298.35
- Synonyms:
- Pentanoicacid, 3-methyl-2-oxo-, calcium salt (9CI);Pentanoic acid, 3-methyl-2-oxo-,calcium salt, (?à)-;
- EINECS:
- 266-505-5
- Boiling Point:
- 190.5 °C at 760 mmHg
- Flash Point:
- 83.3 °C
Famous Chemical Enterprises
-
Livzon -
Total -
Shell -
Dupont -
Exxonmobil -
Akzonobel -
Basf -
Bayer -
BP
Please post your buying leads,so that our qualified suppliers will soon
contact you!
*Required Fields
Specification
The Pentanoic acid,3-methyl-2-oxo-, calcium salt (2:1), with CAS registry number 66872-75-1, has the systematic name of calcium bis(3-methyl-2-oxopentanoate). Besides this, it is also called pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1). And the chemical formula of this chemical is C12H18CaO6.
Physical properties of Pentanoic acid,3-methyl-2-oxo-, calcium salt (2:1): (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.63; (4)ACD/LogD (pH 7.4): -3.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (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)Enthalpy of Vaporization: 47.04 kJ/mol; (14)Vapour Pressure: 0.239 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]C(=O)C(=O)C(C)CC.[O-]C(=O)C(=O)C(C)CC
(2)InChI: InChI=1/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2
(3)InChIKey: PTFSVYLXDCGPFY-NUQVWONBAW
(4)Std. InChI: InChI=1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2
(5)Std. InChIKey: PTFSVYLXDCGPFY-UHFFFAOYSA-L