4-AMINO-4-METHYL-2-PENTANONE HYDROGENOXALATE - CAS 625-04-7

Name: 4-AMINO-4-METHYL-2-PENTANONE HYDROGENOXALATE
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB031622
Product Name:	4-AMINO-4-METHYL-2-PENTANONE HYDROGENOXALATE
CAS:	625-04-7
Synonyms:	4-amino-4-methylpentan-2-one

Technical Data

IUPAC Name:	4-amino-4-methylpentan-2-one
Description:	Diacetonamine also called 4-Amino-4-methyl-2-pentanone, is a natural alkaloid.
Molecular Weight:	115.17
Molecular Formula:	C6H13NO
Canonical SMILES:	CC(=O)CC(C)(C)N
InChI:	InChI=1S/C6H13NO/c1-5(8)4-6(2,3)7/h4,7H2,1-3H3
InChI Key:	CQTRUFMMCCOKTA-UHFFFAOYSA-N
Boiling Point:	169.4 °C at 760 mmHg
Melting Point:	125-130°C (dec.)(lit.)
Purity:	> 90 %
Density:	0.896 g/cm³
Appearance:	Powder
Storage:	Keep in dark place,Inert atmosphere,Room temperature
MDL:	MFCD00013013
LogP:	1.40310
Quality Standard:	Enterprise Standard
Refractive Index:	1.4230 (estimate)

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PMID	Publication Date	Title	Journal
21583576	20090718	2-Methyl-4-oxopentan-2-aminium 2-sulfamoylbenzoate	Acta crystallographica. Section E, Structure reports online
21581786	20090114	Bis(4-ammonio-4-methyl-pentan-2-one-κO)dioxalato-κO,O-copper(II)	Acta crystallographica. Section E, Structure reports online
15679406	20050207	Synthesis, crystal structure, and magnetic properties of oxime-bridged polynuclear Ni(II) and Cu(II) complexes	Inorganic chemistry
14606862	20031117	Synthesis of [Ag(NH=CMe(2))(2)]ClO(4) and its use as a source of acetimine. 1. Synthesis of the first acetimine rhodium complexes and the first crystal structure of a diacetonamine complex	Inorganic chemistry
14649829	20031107	A versatile synthesis of new pyrimidinyl nitronyl nitroxides	Chemical communications (Cambridge, England)

Complexity:	96.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	115.099714038
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	115.099714038
Rotatable Bond Count:	2
Topological Polar Surface Area:	43.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4