AG003P0B

617-54-9 | Citraconic acid dimethyl ester

AG003P0B

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CAS Number	617-54-9
Catalog Number	AG003P0B(AGN-PC-0ODH4L)
Chemical Name	Citraconic acid dimethyl ester
IUPAC Name	dimethyl (Z)-2-methylbut-2-enedioate
InChI	InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4-
InChI Key	WQEXBUQDXKPVHR-PLNGDYQASA-N
MDL Number	MFCD00059306
Molecular Formula	C7H10O4
Molecular Weight	158.1519
NSC Number	43975
SMILES	O=C(OC)/C(C)=CC(OC)=O
Synonyms	dimethylcitraconate, Dimethyl methyl maleate, Dimethylcitraconate, Dimethyl citraconate, CITRACONIC ACID, DIMETHYL ESTER, Methylmaleic acid, dimethyl ester, Citraconic acid dimethyl ester, 617-54-9, cis-2-Methyl-2-butenedioic acid, dimethyl ester, 2-Butenedioic acid, 2-methyl-, dimethyl ester, (2Z)-, NSC 43975, BRN 1723489, WQEXBUQDXKPVHR-PLNGDYQASA-N, 2-Butenedioic acid, 2-methyl-, dimethyl ester, (Z)-, dimethyl (Z)-2-methylbut-2-enedioate, AC1NS7ZG, 2-Butenedioic acid, 2-methyl-, 1,4-dimethyl ester, (2Z)-, 4-02-00-02232 (Beilstein Handbook Reference), SCHEMBL774085, WLN: 1OVY1&U1VO1, WQEXBUQDXKPVHR-PLNGDYQASA-, NSC43975, ZINC4802926, NSC-43975, Maleic acid, methyl-, dimethyl ester, AKOS027382363, 2-Butenedioic acid, dimethyl ester (Z)-, LS-54358, Dimethyl (2Z)-2-methyl-2-butenedioate #, TL8003939, (Z)-2-methyl-2-butenedioic acid dimethyl ester, 2-Methyl-but-2-enedioic acid dimethyl ester, Z, (Z)-2-methyl-but-2-enedioic acid dimethyl ester, 2-Butenedioic acid, 2-methyl-, dimethyl ester (Z)-, 2-Butenedioic acid, 2-methyl-, dimethyl ester, (Z)- (9CI), InChI=1/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4-, Dimethyl mesaconate, (2Z)-Dimethyl 2-methylmaleate, c0364, C7-H10-O4, CID5355715, 2-Butenedioic acid, dimethyl ester, (Z)-, 2-Butenedioicacid,2-methyl-,dimethylester,(2Z)-,

Complexity	193
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	0
Isotope Atom Count	0
Molecular Weight	158.153g/mol
Monoisotopic Mass	158.058g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	3
Hazard statements	H227
Packing Group	Ⅲ
Precautionary statements	P210-P280-P403+P235-P501
UN Code	UN 1993

Certificate of Analysis

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