AG00I9OF

542-08-5 | Butanoic acid, 3-​oxo-​, 1-​methylethyl ester

AG00I9OF

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CAS Number	542-08-5
Catalog Number	AG00I9OF(AGN-PC-0JL8EG)
Chemical Name	Butanoic acid, 3-​oxo-​, 1-​methylethyl ester
EC Number	208-798-4
IUPAC Name	propan-2-yl 3-oxobutanoate
InChI	InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
InChI Key	GVIIRWAJDFKJMJ-UHFFFAOYSA-N
MDL Number	MFCD00498941
Molecular Formula	C7H12O3
Molecular Weight	144.1684
SMILES	C(C(=O)OC(C)C)C(=O)C
UNII	38GTB2C6XC
Synonyms	Isopropyl acetoacetate, 542-08-5, Isopropyl 3-oxobutanoate, Acetoacetic Acid Isopropyl Ester, Butanoic acid, 3-oxo-, 1-methylethyl ester, UNII-38GTB2C6XC, propan-2-yl 3-oxobutanoate, 38GTB2C6XC, GVIIRWAJDFKJMJ-UHFFFAOYSA-N, methylethyl 3-oxobutanoate, EINECS 208-798-4, ACIP, Isopropyl acetylacetate, Isopropyl 3-Oxobutyrate, 1-methylethyl acetoacetate, ACMC-209le8, EC 208-798-4, AC1L29IY, KSC273Q5T, acetoacetic acid isopropylester, SCHEMBL182320, DTXSID7060253, CTK1H3859, Acetoacetic acid, isopropyl ester, 3-Oxobutyric Acid Isopropyl Ester, 3-oxo-butyric acid isopropyl ester, 3-Oxobutanoic Acid Isopropyl Ester, KS-00000X5X, ZINC1846552, ANW-31998, BBL027993, MFCD00043933, propan-2-yl 3-oxidanylidenebutanoate, SBB061713, STL373488, 3-oxobutanoic acid propan-2-yl ester, AKOS000120809, MCULE-2753945806, RTR-019167, 3-Oxo-butanoic Acid 1-Methylethyl Ester, AN-45769, AS-15049, CJ-30256, N756, R795, SC-18510, SY003452, DB-071810, TR-019167, FT-0621776, I0826, ST50823908, MFCD00043933 (97%), A830035, I14-2535, W-105657, Isopropyl acetoacetate, Lonza quality, >=99.0% (GC), 4-Isopropoxyethoxymethylphenol, ISOPROPYLACETOACETATE, C7H12O3, C12H18O3, CID68329, C7-H12-O3, 3-Oxobutanoic acid 1-methylethyl ester, Isopropyl acetoacetate, 98% - 250G 250g, 177034-57-0,

Complexity	138
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	144.079g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	144.17g/mol
Monoisotopic Mass	144.079g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	43.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H227-H315
Packing Group
Precautionary statements	P210-P264-P280-P302+P352-P321-P332+P313-P362-P370+P378-P403+P235-P501
UN Code

Certificate of Analysis

Lot Number