5-Oxo-2-isopropylhexanal - CAS 15303-46-5

Catalog:	BB076458
Product Name:	5-Oxo-2-isopropylhexanal
CAS:	15303-46-5
Synonyms:	2-(1-Methylethyl)-5-oxohexanal; 2-Isopropyl-5-ketohexanal; 2-Isopropyl-5-oxohexanal

Technical Data

IUPAC Name:	5-oxo-2-propan-2-ylhexanal
Description:	5-Oxo-2-isopropylhexanal is an intermediate in the synthesis of β-Phellandrene (P294560), a terpene compound that can be found and extracted from the leaves of eucalyptus radiata. β-Phellandrene is also a major constituent of essential oils that have antiproliferative effects in human renal adenocarcinoma and amelanotic melanoma cells.
Molecular Weight:	156.22
Molecular Formula:	C9H16O2
Canonical SMILES:	CC(C)C(CCC(=O)C)C=O
InChI:	InChI=1S/C9H16O2/c1-7(2)9(6-10)5-4-8(3)11/h6-7,9H,4-5H2,1-3H3
InChI Key:	JUZXYQBZHRMZNQ-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Clear Colorless to Light Yellow Oil
Storage:	Refrigerator, under inert atmosphere
References:	Li, H., et al. Biochem. Syst. Ecol., 23, 299 (1995); Loizzo, M., et al. Cell Proliferat., 41, 1002 (2008).

Complexity:	139
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.115029749
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	156.115029749
Rotatable Bond Count:	5
Topological Polar Surface Area:	34.1Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1