AG003S5L

7529-87-5 | 2-​Butenedioic acid (2E)​-​, 1-​(1-​methylethyl) ester

AG003S5L

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CAS Number	7529-87-5
Catalog Number	AG003S5L(AGN-PC-0U6Z81)
Chemical Name	2-​Butenedioic acid (2E)​-​, 1-​(1-​methylethyl) ester
IUPAC Name	(E)-4-oxo-4-propan-2-yloxybut-2-enoic acid
InChI	InChI=1S/C7H10O4/c1-5(2)11-7(10)4-3-6(8)9/h3-5H,1-2H3,(H,8,9)/b4-3+
InChI Key	FWUIHQFQLSWYED-ONEGZZNKSA-N
MDL Number	MFCD09038538
Molecular Formula	C7H10O4
Molecular Weight	158.1519
SMILES	C(=O)(/C=C/C(=O)O)OC(C)C
Synonyms	Monoisopropyl Fumarate, 7529-87-5, Isopropyl Fumarate, CHEMBL1771639, Fumaric Acid Monoisopropyl Ester, Monoisopropylfumarate, 4-oxo-4-(propan-2-yloxy)but-2-enoic acid, 2-Butenedioic acid (2Z)-, mono(1-methylethyl) ester, Isopropyl Hydrogen Fumarate, AC1O10FH, fumaric acid i-propyl ester, SCHEMBL313613, SCHEMBL690596, Fumaric acid 1-isopropyl ester, AC1Q5T89, DTXSID6061284, 924-83-4, ZINC4975832, BDBM50342424, MFCD09038538, 2-Butenedioic acid 1-isopropyl ester, AKOS027338258, FCH1197914, FCH3685312, GS-5495, AK340286, M1784, (E)-4-oxo-4-propan-2-yloxybut-2-enoic acid, (2E)-4-oxo-4-(propan-2-yloxy)but-2-enoic acid, Isopropyl maleate half ester, CID6057891, (E)-4-Isopropoxy-4-oxobut-2-enoic acid,

Complexity	181
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	158.058g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	158.153g/mol
Monoisotopic Mass	158.058g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
UN Code

Certificate of Analysis

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