iso-Butyl Vinyl Ketone (Stabilized with 1% BHT) - CAS 2177-32-4

Catalog:	BB071090
Product Name:	iso-Butyl Vinyl Ketone (Stabilized with 1% BHT)
CAS:	2177-32-4
Synonyms:	5-Methyl-1-hexen-3-one; 5-Methyl-3-oxo-1-hexene; Isobutyl Vinyl Ketone; Vinyl Isobutyl Ketone; 5-Methylhex-1-en-3-one

Technical Data

IUPAC Name:	5-methylhex-1-en-3-one
Description:	iso-Butyl Vinyl Ketone is a major component in the secretion of Iporangaia pustulosa and Neosadocus maximus.
Molecular Weight:	112.17
Molecular Formula:	C7H12O
Canonical SMILES:	CC(C)CC(=O)C=C
InChI:	InChI=1S/C7H12O/c1-4-7(8)5-6(2)3/h4,6H,1,5H2,2-3H3
InChI Key:	CMXNFXBFNYHFAL-UHFFFAOYSA-N
Melting Point:	No data available
Solubility:	Benzene, Chloroform (Sparingly), Methanol (Sparingly)
Appearance:	Colourless to Pale Yellow Oil
Storage:	-20°C, Inert atmosphere, Light Sensitive
References:	Rocha, D.F., et. al. J. Nat. Prod., 74, 658 (2011).

Complexity:	92.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.088815002
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.088815002
Rotatable Bond Count:	3
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8