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51283-38-6

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Basic Information
CAS No.: 51283-38-6
Name: DIACETONAMINE HYDROGEN OXALATE HYDRATE
Molecular Structure:
Molecular Structure of 51283-38-6 (DIACETONAMINE HYDROGEN OXALATE HYDRATE)
Formula: C8H17NO6
Molecular Weight: 223.22
Synonyms: 1,1-Dimethyl-3-oxobutylammonium hydrogen oxalate hydrate;4-Amino-4-methylpentan-2-one ethanedioate hydrate;2-Pentanone, 4-amino-4-methyl-, ethanedioate, hydrate (1:1:1);
EINECS: 257-108-8
Boiling Point: 169.4 °C at 760 mmHg
Flash Point: 56.2 °C
PSA: 126.92000
LogP: 0.49440
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Specification

The 4-Amino-4-methyl-pentan-2-one; oxalic acid; hydrate, with the CAS registry number 51283-38-6, is also known as 1,1-Dimethyl-3-oxobutylammonium hydrogen oxalate hydrate. Its EINECS number is 257-108-8. This chemical's molecular formula is C8H17NO6 and molecular weight is 223.22. What's more, its systematic name is 4-Amino-4-methylpentan-2-one ethanedioate hydrate.

Physical properties of 4-Amino-4-methyl-pentan-2-one; oxalic acid; hydrate are: (1)ACD/LogP: -0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.94; (4)ACD/LogD (pH 7.4): -1.48; (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: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å2; (13)Flash Point: 56.2 °C; (14)Enthalpy of Vaporization: 40.58 kJ/mol; (15)Boiling Point: 169.4 °C at 760 mmHg; (16)Vapour Pressure: 1.55 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(C)(C)N.C(=O)(C(=O)O)O.O
(2)InChI: InChI=1S/C6H13NO.C2H2O4.H2O/c1-5(8)4-6(2,3)7;3-1(4)2(5)6;/h4,7H2,1-3H3;(H,3,4)(H,5,6);1H2
(3)InChIKey: WTWLHIRBZWLOBP-UHFFFAOYSA-N