4-(Benzyloxy)-2-butynoic Acid Methyl Ester - CAS 149125-61-1

Catalog:	BB073752
Product Name:	4-(Benzyloxy)-2-butynoic Acid Methyl Ester
CAS:	149125-61-1
Synonyms:	4-(Phenylmethoxy)-2-butynoic Acid Methyl Ester; Methyl 4-Benzyloxy-2-butynoate

Technical Data

IUPAC Name:	methyl 4-phenylmethoxybut-2-ynoate
Description:	A reactant used in organic chemistry. Can be used in the preparation of (+)-linalool oxide, (-)-isocyclocapitelline, and (-)-isochrysotricine.
Molecular Weight:	204.22
Molecular Formula:	C12H12O3
Canonical SMILES:	COC(=O)C#CCOCC1=CC=CC=C1
InChI:	InChI=1S/C12H12O3/c1-14-12(13)8-5-9-15-10-11-6-3-2-4-7-11/h2-4,6-7H,9-10H2,1H3
InChI Key:	MEISPTLHFVDDHX-UHFFFAOYSA-N
Solubility:	Chloroform, Methanol
Appearance:	Yellow Oil
Storage:	-20°C
References:	Volz, F. et al. Tetrahedron., 65, 1902 (2009); Maezaki, N. et al. Tetrahedron, 59, 9895 (2003).

Complexity:	253
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.078644241
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	204.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	35.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9