4-Methyl-4-nitro-1-pentene - CAS 81500-64-3

Catalog:	BB075846
Product Name:	4-Methyl-4-nitro-1-pentene
CAS:	81500-64-3
Synonyms:	2-Methyl-2-nitro-4-pentene; 4-Methyl-4-nitro-1-pentene

Technical Data

IUPAC Name:	4-methyl-4-nitropent-1-ene
Description:	4-Methyl-4-nitro-1-pentene is an nitroalkane and a substituent in the synthesis of Clenhexerol (C572600), a classical β-adrenergic agonist in retina in interlaboratory study.
Molecular Weight:	129.16
Molecular Formula:	C6H11NO2
Canonical SMILES:	CC(C)(CC=C)[N+](=O)[O-]
InChI:	InChI=1S/C6H11NO2/c1-4-5-6(2,3)7(8)9/h4H,1,5H2,2-3H3
InChI Key:	SFRYSSACJAJJJI-UHFFFAOYSA-N
Solubility:	DMSO (Sparingly), Methanol (Slightly)
Appearance:	Colourless to Pale Yellow Oil
Storage:	Refrigerator, under inert atmosphere
References:	Grenning, A. J., et al. Org. Lett., 12, 740 (2010); Budzinska, A., et al. Tetrahedron., 57, 2021 (2001).

Complexity:	124
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	129.078978594
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	129.078978594
Rotatable Bond Count:	2
Topological Polar Surface Area:	45.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7