Lot numbers can be found on the outside label of a product:
(E)-3-Methyl-2-hexenoic acid
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CAS No. 27960-21-0
- Cat. No. CS-0072967
- Purity≥97%
- MDL No.MFCD02258698
*For research and further manufacturing use only, not for direct human use.
Structure of 27960-21-0
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General Information
- CAS No. 27960-21-0
- Cat. No. CS-0072967
- Purity ≥97%
- MDL No. MFCD02258698
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₇H₁₂O₂
- Molecular Weight 128.17
- Synonym(s) (2E)-3-Methyl-2-hexenoic acid
- SMILES O=C(O)/C=C(C)/CCC
Description
(E)-3-Methyl-2-hexenoic acid features a conjugated enoic acid scaffold with a methyl-substituted alkene, offering enhanced stability and defined stereochemistry. This bench-stable, moisture-tolerant reagent integrates readily into synthetic routes requiring geometrically pure α,β-unsaturated carboxylic acids for natural product synthesis and functional material design.
Application
(E)-3-Methyl-2-hexenoic acid serves as a versatile building block for synthesizing α,β-unsaturated carboxylic acids and functionalized heterocycles. Its well-defined stereochemistry and conjugated enoic framework enable reliable participation in Michael additions, Diels–Alder reactions, and palladium-catalyzed couplings. The molecule exhibits good bench stability and facilitates straightforward purification via distillation or recrystallization, making it suitable for iterative synthesis workflows in medicinal chemistry and process development.
Synthesis
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Route1
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22210-21-5 - ~%
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In-stock
27960-21-0
References
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Armstrong, Frank B.; Lipscomb, Elizabeth L.; Crout, David H. G.; Morgan, Phillip J. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1985 , p. 691 - 696
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Route2
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107-87-9
- ~%
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In-stock
27960-21-0
References
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Katzenellenbogen,J.A.; L Crumrine,A. Journal of the American Chemical Society, 1976 , vol. 98, # 16 p. 4925 - 4935
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Route3
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In-stock
1067-74-9 -
107-87-9
- ~%
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In-stock
27960-21-0
References
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Ogura,K. et al. Journal of the American Chemical Society, 1970 , vol. 92, p. 6036 - 6041
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Safety Information
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GHS Pictogram :
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GHS No : GHS05
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Signal Word : Danger
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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 : H314-H318
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Precautionary Statements : P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 37.3
- LogP 1.8174
- H_Acceptors 1
- H_Donors 1
- Rotatable_Bonds 3
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Key Words
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