Lot numbers can be found on the outside label of a product:
Dimethyl 3-oxohexanedioate
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CAS No. 5457-44-3
- Cat. No. CS-0179341
- Purity≥95%
- MDL No.MFCD00008467
*For research and further manufacturing use only, not for direct human use.
Structure of 5457-44-3
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General Information
- CAS No. 5457-44-3
- Cat. No. CS-0179341
- Purity ≥95%
- MDL No. MFCD00008467
- Storage RT, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₁₂O₅
- Molecular Weight 188.18
- Synonym(s) Dimethyl 3-oxoadipate
- SMILES O=C(OC)CC(CCC(OC)=O)=O
Description
Dimethyl 3-oxohexanedioate features a β-keto ester motif flanked by two ester groups, enabling facile enolization and participation in aldol-type condensations. This versatile synthon integrates readily into polyketide scaffolds and supports efficient construction of complex carbocycles under mild conditions.
Application
Dimethyl 3-oxohexanedioate serves as a versatile synthon in carbonylative synthesis, enabling efficient construction of substituted β-keto ester motifs. Its α,β-unsaturated diketone framework facilitates Michael additions, Claisen condensations, and heterocycle formation under mild conditions. The molecule exhibits good bench stability and is readily purified by distillation or recrystallization, making it well-suited for iterative synthetic sequences in medicinal chemistry and natural product synthesis.
Synthesis
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Route1
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67-56-1 -
135452-66-3
- ~36%
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In-stock
5457-44-3
References
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Zav'yalev, S. I.; Zavozin, A. G.; Kravchenko, N. E. Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1991 , vol. 40, # 5.2 p. 1104 - 1106 Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1991 , vol. 40, # 5 p. 1227 - 1229
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Route2
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67-56-1
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135452-67-4
- ~41%
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In-stock
5457-44-3
References
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Zav'yalev, S. I.; Zavozin, A. G.; Kravchenko, N. E. Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1991 , vol. 40, # 5.2 p. 1104 - 1106 Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1991 , vol. 40, # 5 p. 1227 - 1229
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Route3
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In-stock
1490-25-1 - ~%
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In-stock
5457-44-3
References
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Bardhan Journal of the Chemical Society, 1936 , p. 1848,1850
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H312-H332
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P501
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Quality Control
Computational Chemistry Data
- TPSA 69.67
- LogP 0.0718
- H_Acceptors 5
- H_Donors 0
- Rotatable_Bonds 5
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