4-Oxopentanal - CAS 626-96-0

Catalog:	BB056709
Product Name:	4-Oxopentanal
CAS:	626-96-0
Synonyms:	Levulinaldehyde; 3-Acetyl-1-propanal; 4-Ketovaleraldehyde; 5-Oxo-2-pentanone; Levulinic aldehyde

Technical Data

IUPAC Name:	4-oxopentanal
Description:	4-Oxopentanal is an intermediate used to prepare enantiopure sulfinimines. It is also used in the synthesis of 2-pyridinone derivatives as HIV-1-specific reverse transcriptase inhibitors.
Molecular Weight:	100.12
Molecular Formula:	C5H8O2
Canonical SMILES:	CC(=O)CCC=O
InChI:	InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3
InChI Key:	KEHNRUNQZGRQHU-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Colourless to Pale Yellow Oil
Storage:	Hygroscopic, -20°C Freezer, Under inert atmosphere
References:	Davis, F., et al. J. Org. Chem., 64, 1403 (1999); Saari, W., et al. J. Med. Chem., 35, 3792 (1992).

Complexity:	76.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	100.052429494
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	100.052429494
Rotatable Bond Count:	3
Topological Polar Surface Area:	34.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7