Lot numbers can be found on the outside label of a product:
Methyl hex-5-ynoate
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CAS No. 77758-51-1
- Cat. No. CS-0127624
- Purity≥97%
- MDL No.MFCD00671366
*For research and further manufacturing use only, not for direct human use.
Structure of 77758-51-1
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General Information
- CAS No. 77758-51-1
- Cat. No. CS-0127624
- Purity ≥97%
- MDL No. MFCD00671366
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₁₀O₂
- Molecular Weight 126.15
- Synonym(s) Methyl 5-hexynoate
- SMILES C#CCCCC(OC)=O
Description
Methyl hex-5-ynoate is a terminal alkyne ester featuring a linear C6 chain with a methyl ester group and a reactive alkyne terminus. This compound serves as a key building block in transition-metal-catalyzed coupling reactions, particularly in Sonogashira couplings, due to its stability and predictable reactivity under standard conditions.
Application
Methyl hex-5-ynoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted alkynes and conjugated systems. Its terminal alkyne functionality facilitates Cu-catalyzed coupling reactions, including Sonogashira and Huisgen cycloadditions, while the ester group supports selective transformations under mild conditions. Bench-stable and readily purified by distillation or column chromatography, it functions effectively in multi-step syntheses of complex molecules and heterocyclic scaffolds.
Synthesis
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Route1
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67-56-1 -
In-stock
53293-00-8 - ~99%
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In-stock
77758-51-1
References
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Proteau-Gagne; St-Jean; Morin; Gendron; Rousseau; Dory Chemistry of Natural Compounds, 2011 , vol. 46, # 6 p. 841 - 847
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Route2
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186581-53-3
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In-stock
53293-00-8
- ~97%
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In-stock
77758-51-1
References
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White; Jensen Journal of the American Chemical Society, 1995 , vol. 117, # 23 p. 6224 - 6233
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Route3
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In-stock
53293-00-8
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74-88-4
- ~99%
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In-stock
77758-51-1
References
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Jones, Graham B.; Huber, Robert S.; Mathews, Jude E.; Li, Aiwen Tetrahedron Letters, 1996 , vol. 37, # 21 p. 3643 - 3646
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Safety Information
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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 26.3
- LogP 0.9629
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 3
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Key Words
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