Lot numbers can be found on the outside label of a product:
Methyl 3,5-dioxohexanoate
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CAS No. 29736-80-9
- Cat. No. CS-0137250
- Purity≥95%
- MDL No.MFCD12547105
*For research and further manufacturing use only, not for direct human use.
Structure of 29736-80-9
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General Information
- CAS No. 29736-80-9
- Cat. No. CS-0137250
- Purity ≥95%
- MDL No. MFCD12547105
- Storage RT, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₁₀O₄
- Molecular Weight 158.15
- Synonym(s) Hexanoic acid, 3,5-dioxo-, methyl ester
- SMILES CC(CC(CC(OC)=O)=O)=O
Description
Methyl 3,5-dioxohexanoate features a symmetric diketone motif flanked by ester and methylene groups, enabling facile enolization and nucleophilic addition. This bifunctional scaffold integrates readily into multicomponent cyclizations and serves as a key intermediate in the synthesis of heterocyclic frameworks.
Application
Methyl 3,5-dioxohexanoate serves as a versatile β-keto ester scaffold for aldol and Michael additions, enabling efficient construction of substituted cyclohexanones and polyketide-like architectures. Its dual carbonyl functionality supports facile enolization and nucleophilic attack, while the methyl ester group offers stability and straightforward manipulation under standard synthetic conditions. Functions as a key building block in the synthesis of complex heterocycles and natural product analogs.
Synthesis
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Route1
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79-22-1 -
123-54-6
- ~69%
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In-stock
29736-80-9
References
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THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK; CHEM-MASTER INTERNATIONAL, INC.; GOLUB, Lome, M.; LEE, Hsi-ming; JOHNSON, Francis Patent: WO2013/59203 A1, 2013 ; Location in patent: Page/Page column 49; 50 ;
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Route2
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In-stock
520-45-6 - ~%
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In-stock
29736-80-9
References
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US2009/30012 A1, ; Page/Page column 21 ;
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Route3
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67-56-1
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771-03-9 - ~88%
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In-stock
29736-80-9
References
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Hefner, Jennifer; Villinger, Alexander; Langer, Peter Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2013 , vol. 68, # 7 p. 831 - 835
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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-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 60.44
- LogP 0.0977
- H_Acceptors 4
- H_Donors 0
- Rotatable_Bonds 4
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