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Diethyl a-Acetylglutarate

CAT: 0572-TRC-D443510-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D443510-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1501-06-0
Synonyms
2-acetylglutaric Acid Diethyl ester; 2-acetylpentanedioic Acid Diethyl Ester; Diethyl 2-Acetylglutarate; Diethyl 2-Acetylpentanedioate; NSC 42535
Hazard Statement
No Data Available
Smiles
CCOC(=O)CCC(C(=O)C)C(=O)OCC
Molecular Formula
C11H18O5
Molecular Weight
230.26
Shipping Conditions
Room Temperature

Chemical Information

Diethyl 2-acetylglutarate
CAS Number1501-06-0
PubChem CID73915
IUPAC Namediethyl 2-acetylpentanedioate
Molecular FormulaC11H18O5
Molecular Weight230.26
XLogP0.9
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count16
Formal Charge0
Complexity259
SMILES
CCOC(=O)CCC(C(=O)C)C(=O)OCC
InChI
InChI=1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
InChIKey
NNOGMCQLKMLNPL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diethyl 2-acetylglutarate
CAS: 1501-06-0
CID: 73915
Formula: C11H18O5
MW: 230.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight230.26
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass230.11542367
Monoisotopic Mass230.11542367
Topological Polar Surface Area69.7 Ų
Heavy Atom Count16
Formal Charge0
Complexity259
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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