Lot numbers can be found on the outside label of a product:
Ethyl 5,5-dimethyl-3-oxohexanoate
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CAS No. 5435-91-6
- Cat. No. CS-0122093
- Purity≥95%
- MDL No.MFCD03844434
*For research and further manufacturing use only, not for direct human use.
Structure of 5435-91-6
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General Information
- CAS No. 5435-91-6
- Cat. No. CS-0122093
- Purity ≥95%
- MDL No. MFCD03844434
- Storage RT, stored under nitrogen
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₁₈O₃
- Molecular Weight None
- Synonym(s) Hexanoic acid, 5,5-dimethyl-3-oxo-, ethyl ester
- SMILES CC(C)(C)CC(CC(OCC)=O)=O
Description
Ethyl 5,5-dimethyl-3-oxohexanoate features a sterically hindered β-keto ester core that enables reliable enolization and controlled aldol condensation. The geminal dimethyl groups stabilize the enolate intermediate while enhancing solubility in polar organic solvents. This compound integrates efficiently into multistep synthesis sequences requiring regioselective carbon-carbon bond formation under mild conditions.
Application
Ethyl 5,5-dimethyl-3-oxohexanoate serves as a versatile building block in synthetic organic chemistry, enabling efficient construction of substituted cyclohexanones and heterocyclic scaffolds. Its α,α-dimethyl ketone functionality provides enhanced steric control and stability, while the ester group facilitates selective transformations. The compound exhibits excellent bench stability and compatibility with standard functional group manipulations, making it well-suited for iterative synthesis workflows in medicinal chemistry and process development.
Synthesis
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Route1
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590-50-1 -
105-58-8
- ~%
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In-stock
5435-91-6
References
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Mallinckrodt Chem. Works Patent: US2367632 , 1942 ; Full Text Show Details Mallinckrodt Chem. Works Patent: US2407942 , 1941 ; Full Text Show Details Wallingford; Homeyer; Jones Journal of the American Chemical Society, 1941 , vol. 63, p. 2252
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Route2
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7065-46-5
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141-78-6
- ~86%
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In-stock
5435-91-6
References
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Trahanovsky, Walter S.; Huang, Yih-chuan Jason; Leung, Man-kit Journal of Organic Chemistry, 1994 , vol. 59, # 9 p. 2594 - 2598
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Route3
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623-73-4
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2987-16-8
- ~87%
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In-stock
5435-91-6
References
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Sund, Christian; Belda, Oscar; Borkakoti, Neera; Lindberg, Jimmy; Derbyshire, Dean; Vrang, Lotta; Hamelink, Elizabeth; Hgren, Cathrine; Woestenenk, Esmeralda; Wikstroem, Kristina; Eneroth, Anders; Lindstroem, Erik; Kalayanov, Genadiy Bioorganic and Medicinal Chemistry Letters, 2012 , vol. 22, # 21 p. 6721 - 6727,7
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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 43.37
- LogP 1.9449
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 4
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