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Methyl 4-Methoxyacetoacetate

CAT: 0572-TRC-M320845-50GSize: 50 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M320845-50GSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
41051-15-4
Synonyms
4-Methoxy-3-oxo-butyric Acid Methyl ester; 4-Methoxy-3-oxobutanoic Acid Methyl Ester; 4-Methoxyacetoacetic Acid Methyl Ester; Methyl 4-Methoxy-3-oxobutanoate; Methyl 4-Methoxy-3-oxobutyrate; Methyl 4-Methoxyacetoacetate; Methyl gamma-Methoxyacetoacetate; gamma-Methoxyacetoacetic Acid Methyl Ester
Hazard Statement
Combustible liquid and vapour.
Smiles
CC(C)(C)C(=O)OCc1cccc(Cl)c1NC(=O)c2cnc(NC(c3ccccc3)(c4ccccc4)c5ccccc5)s2
Molecular Formula
C35 H32 Cl N3 O3 S
Molecular Weight
610.165
InChI
InChI=1S/C35H32ClN3O3S/c1-34(2,3)32(41)42-23-24-14-13-21-28(36)30(24)38-31(40)29-22-37-33(43-29)39-35(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-22H,23H2,1-3H3,(H,37,39)(H,38,40)
Additionnal Information
IUPAC name: [3-chloro-2-[[2-(tritylamino)-1,3-thiazole-5-carbonyl]amino]phenyl]methyl 2,2-dimethylpropanoate
Shipping Conditions
Room Temperature

Chemical Information

Methyl 4-methoxyacetoacetate
CAS Number41051-15-4
PubChem CID123500
IUPAC Namemethyl 4-methoxy-3-oxobutanoate
Molecular FormulaC6H10O4
Molecular Weight146.14
XLogP-0.1
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity130
SMILES
COCC(=O)CC(=O)OC
InChI
InChI=1S/C6H10O4/c1-9-4-5(7)3-6(8)10-2/h3-4H2,1-2H3
InChIKey
QGBPKJFJAVDUNC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-methoxyacetoacetate
CAS: 41051-15-4
CID: 123500
Formula: C6H10O4
MW: 146.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight146.14
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass146.05790880
Monoisotopic Mass146.05790880
Topological Polar Surface Area52.6 Ų
Heavy Atom Count10
Formal Charge0
Complexity130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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