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 |
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: | 34.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.7 |
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