AG00IBGA

651013-72-8 | Butanedioic acid, (phenylmethyl)-, 1-methyl ester

AG00IBGA

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CAS Number	651013-72-8
Catalog Number	AG00IBGA(AGN-PC-03WY6U)
Chemical Name	Butanedioic acid, (phenylmethyl)-, 1-methyl ester
IUPAC Name	3-benzyl-4-methoxy-4-oxobutanoic acid
InChI	InChI=1S/C12H14O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)
InChI Key	BUNMUVFKMIOEQU-UHFFFAOYSA-N
MDL Number	MFCD27923800
Molecular Formula	C12H14O4
Molecular Weight	222.2372
SMILES	O=C(O)CC(CC1=CC=CC=C1)C(OC)=O
Synonyms	3-Benzyl-4-methoxy-4-oxobutanoic acid, 651013-72-8, AK146264, Butanedioic acid, (phenylmethyl)-, 1-methyl ester, AK150563, ACMC-20aphx, (3S)-3-benzyl-4-methoxy-4-oxobutanoic acid, ACMC-20apk6, SCHEMBL1914987, KS-00000S4L, MFCD27923800, AKOS022178513, DS-3094, 2-Benzylsuccinic acid 1-monomethyl ester, AX8283911, ST2404912, 4CH-016905, 4CH-017027, (S)-3-BENZYL-4-METHOXY-4-OXOBUTANOIC ACID, CID11144671, (R)-3-Benzyl-4-methoxy-4-oxobutanoic acid, 3-benzyl-4-methoxy-4-oxo-butanoic Acid, (3R)-3-benzyl-4-methoxy-4-oxobutanoic acid, 182247-45-6, (R)-(+)-2-BENZYLSUCCINIC ACID 1-METHYL ESTER, (S)-(-)-2-BENZYLSUCCINIC ACID 1-METHYL ESTER, 119807-84-0,

Complexity	243
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	222.089g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	222.24g/mol
Monoisotopic Mass	222.089g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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