(E)-6,6-Dimethyl-2-hepten-4-ynal - CAS 138139-82-9

Catalog:	BB067030
Product Name:	(E)-6,6-Dimethyl-2-hepten-4-ynal
CAS:	138139-82-9
Synonyms:	(E)-6,6-dimethylhept-2-en-4-ynal; 6,6-dimethylhept-2-en-4-ynal; (2E)-6,6-dimethylhept-2-en-4-ynal; 6-dimethyl-2-hepten-4-ynal; 6,6-Dimethyl-2-heptene-4-ynal

Technical Data

IUPAC Name:	(E)-6,6-dimethylhept-2-en-4-ynal
Description:	(E)-6,6-Dimethyl-2-hepten-4-ynal, can be used in the synthesis of Terbinafine Hydrochloride (T107500), which is a synthetic allylamine antifungal.
Molecular Weight:	136.19
Molecular Formula:	C9H12O
Canonical SMILES:	CC(C)(C)C#CC=CC=O
InChI:	InChI=1S/C9H12O/c1-9(2,3)7-5-4-6-8-10/h4,6,8H,1-3H3/b6-4+
InChI Key:	ITSLKJVPPOREBI-GQCTYLIASA-N
Solubility:	Chloroform, DMSO (Slightly), Ethyl Acetate
Appearance:	Light Yellow to Yellow Oil
Storage:	4°C, Inert atmosphere, Light sensitive
References:	Hadi, V., et al. Tetrahedron Letters, 50, 2370 (2009); Petranyi, G., et al. Science, 224, 1239 (1984).

Complexity:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	136.088815002
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	136.088815002
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2