Basic information
- Name:
Pentanoic acid,4-methyl-2-oxo-, calcium salt (2:1)
- Superlist Name:
- Calcium 4-methyl-2-oxovalerate
- CAS No.:
51828-95-6
- Molecular Structure:
- Formula:
- C6H10O3 . 1/2 Ca
- Molecular Weight:
- 334.38
- Synonyms:
- Pentanoicacid, 4-methyl-2-oxo-, calcium salt (9CI);Calcium a-ketoisocaproate;Calcium a-oxoisocaproate;a-Ketoisocaproic acid calcium salt;
- EINECS:
- 257-457-6
- Boiling Point:
- 190.5 ºC at 760 mmHg
- Flash Point:
- 83.3 ºC
- Appearance:
- White powder
- Safety Description:
- 22-24/25 Details
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Specification
The Calcium 4-methyl-2-oxovalerate , with cas registry number of 51828-95-6, belongs to categories of Pharmaceutical Intermediates; Ca (Calcium) Compounds; Classes of Metal Compounds; Typical Metal Compounds. Its EINECS registry number is 257-457-6. The IUPAC name is called calcium 4-methyl-2-oxopentanoate . And its systematic name is known as calcium bis(4-methyl-2-oxopentanoate) . When you are using this chemical, avoid contact with skin and eyes. And do not breathe dust.
Physical properties about this chemical are: (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) Flash Point: 83.3 °C; (14) Enthalpy of Vaporization: 47.04 kJ/mol ; (15) Boiling Point: 190.5 °C at 760 mmHg ; (16) 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)CC(C)C.[O-]C(=O)C(=O)CC(C)C;
(2) InChI:InChI=1/2C6H10O3.Ca/c2*1-4(2)3-5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2;
(3) InChIKey:WQZNGJIBHXYVNW-NUQVWONBAH