(2E)-3-Methyl-4-(benzyloxy)-2-butenoic Acid Methyl Ester - CAS 310887-98-0

Catalog:	BB059945
Product Name:	(2E)-3-Methyl-4-(benzyloxy)-2-butenoic Acid Methyl Ester
CAS:	310887-98-0
Synonyms:	(2E)-3-Methyl-4-(phenylmethoxy)-2-butenoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl (E)-3-methyl-4-phenylmethoxybut-2-enoate
Description:	A reactant used in the preparation of (+)-2-C-Methyl-D-erythritol-4-phosphate and branched polyols methylerythritol and methylthreitol as synthon of terpenoids.
Molecular Weight:	220.26
Molecular Formula:	C13H16O3
Canonical SMILES:	CC(=CC(=O)OC)COCC1=CC=CC=C1
InChI:	InChI=1S/C13H16O3/c1-11(8-13(14)15-2)9-16-10-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3/b11-8+
InChI Key:	QHMCFYFWVUBHQT-DHZHZOJOSA-N
Solubility:	Chloroform
Appearance:	Colorless Oil
Storage:	-20°C Freezer
References:	Fontana, A. J. Org. Chem., 66, 2506 (2001); Fontana, A. et al. Tetrahedron Lett., 41, 7559 (2000).

Complexity:	240
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	220.109944368
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	220.109944368
Rotatable Bond Count:	6
Topological Polar Surface Area:	35.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3