2-Methyl-1,3-dioxep-5-ene - CAS 7045-86-5

Catalog:	BB056610
Product Name:	2-Methyl-1,3-dioxep-5-ene
CAS:	7045-86-5
Synonyms:	2-Methyl-4,7-dihydro-2H-1,3-Dioxepin; 4,7-Dihydro-2-methyl-1,3-dioxepin

Technical Data

IUPAC Name:	2-methyl-4,7-dihydro-1,3-dioxepine
Description:	2-Methyl-1,3-dioxep-5-ene, is a building block used in various chemical synthesis such as in preparation of Endosulfan, a pesticide used in the control and protection of plant and vegetation and also useful in cannabis testing kits as a component of pesticide mixes (P698230).
Molecular Weight:	114.14
Molecular Formula:	C6H10O2
Canonical SMILES:	CC1OCC=CCO1
InChI:	InChI=1S/C6H10O2/c1-6-7-4-2-3-5-8-6/h2-3,6H,4-5H2,1H3
InChI Key:	IUMGHPYLNYPXHT-UHFFFAOYSA-N
References:	Bhalerao, T. & Puranik, P. Int. Biodeter. Biodegr., 59, 315 (2007); Kalender, S., et al. Toxicology, 202, 227 (2004); Naqvi, S. & Vaishnavi, C. Comp. Biochem. Phys. C, 105, 347 (1993).

Complexity:	78.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.068079557
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	114.068079557
Rotatable Bond Count:	0
Topological Polar Surface Area:	18.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7