(2E)-2,4-Pentadienoic Acid Methyl Ester - CAS 2409-87-2

Name: (2E)-2,4-Pentadienoic Acid Methyl Ester
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB058338
Product Name:	(2E)-2,4-Pentadienoic Acid Methyl Ester
CAS:	2409-87-2
Synonyms:	(2E)-Penta-2,4-dienoic Acid Methyl Ester; (E)-Penta-2,4-dienoic Acid Methyl Ester; trans-2,4-Pentadienoic Acid Methyl Ester; (E)-Methyl 2,4-Pentadienoate; Methyl (E)-2,4-Pentadienoate; Methyl trans-1,3-Butadiene-1-carboxylate; Methyl trans-2,4-Pentadienoate; trans-1-Carbomethoxy-1,3-butadiene

Technical Data

IUPAC Name:	methyl (2E)-penta-2,4-dienoate
Description:	(2E)-2,4-Pentadienoic Acid Methyl Ester is the methyl ester derivative of (2E)-2,4-Pentadienoic Acid (P268350) and is used as a reagent in the synthesis of opp-Dibenzoporphyrins as light-harvesters for Dye-Sensitized Solar Cells (DSSCs). Also used as a reagent in the preparation of allyl chlorides and allylboronates as substrates for stereoselective palladium-catalyzed allyl-allyl cross-coupling.
Molecular Weight:	112.13
Molecular Formula:	C6H8O2
Canonical SMILES:	COC(=O)C=CC=C
InChI:	InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h3-5H,1H2,2H3/b5-4+
InChI Key:	LJDLNNZTQJVBNJ-SNAWJCMRSA-N
References:	Deshpande, R., et al. Chem-Asian J., 7, 2662 (2012); Brozek, L.A., et al. J. Am. Chem. Soc., 133, 16778 (2011).

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

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Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	112.052429494
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.052429494
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4