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Diethyl 2-benzoylmalonate

CAT: 0024-sc-300443Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-300443Size:500 mg
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CAS Number
1087-97-4

Chemical Information

Diethyl 2-benzoylmalonate
CAS Number1087-97-4
PubChem CID569310
IUPAC Namediethyl 2-benzoylpropanedioate
Molecular FormulaC14H16O5
Molecular Weight264.27
XLogP2.5
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count19
Formal Charge0
Complexity313
SMILES
CCOC(=O)C(C(=O)C1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C14H16O5/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey
RIQBATDJIKIMBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diethyl 2-benzoylmalonate
CAS: 1087-97-4
CID: 569310
Formula: C14H16O5
MW: 264.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.27
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass264.09977361
Monoisotopic Mass264.09977361
Topological Polar Surface Area69.7 Ų
Heavy Atom Count19
Formal Charge0
Complexity313
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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Alternative Products

CatalogName
OR1076762-01Diethyl 2-benzoylmalonate
SBA39268-01Diethyl 2-cyclopropylpropanedioate
FAA32430Diethyl 2-Bromoethylphosphonate
272142-01Diethyl 2-aminomalonate
446783-01Diethyl 2-Acetylmalonate
OR1071885-01Diethyl 2-oxopentanedioate
OR1038108-01Diethyl 2-isobutyrylmalonate
OR10853-01Diethyl 2-hydroxymalonate
OR6568-01Diethyl 2-oxomalonate
OR73578Diethyl 2-cyclopropylmalonate

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