(3Z)-7-Bromo-3-heptene - CAS 79837-80-2

Technical Data

IUPAC Name:	7-bromohept-3-ene
Description:	(3Z)-7-Bromo-3-heptene is an intermediate used in the synthesis of (Z)-γ-Jasmolactone (J210470), which is a compound that has a fruity, flowery and sweet taste and is commonly used as a fruit flavouring agent to enhance the peach flavour in a variety of food items.
Molecular Weight:	177.08
Molecular Formula:	C7H13Br
Canonical SMILES:	CCC=CCCCBr
InChI:	InChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h3-4H,2,5-7H2,1H3
InChI Key:	BDGXBDVDJQWGIH-UHFFFAOYSA-N
References:	Clososki, G., et al. Synth. Comm., 34, 817 (2004); Coelho, G., et al. Hand. Fruit Veg. Flav., No vol. given, 211 (2010); Missio, L. & Comasseto, J. Tetrahedron: Asymm., 11, 4609 (2000); Wamhoffa, H. & Gribbleb, G. Adv. Hetero. Chem., 106, 185 (2012).

Complexity:	57.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	176.02006
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	176.02006
Rotatable Bond Count:	4
Topological Polar Surface Area:	0Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	1
XLogP3:	3.1