Lot numbers can be found on the outside label of a product:
Methyl octanoate
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CAS No. 111-11-5
- Cat. No. CS-0128781
- Purity≥98%
- MDL No.MFCD00009551
*For research and further manufacturing use only, not for direct human use.
Structure of 111-11-5
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General Information
- CAS No. 111-11-5
- Cat. No. CS-0128781
- Purity ≥98%
- MDL No. MFCD00009551
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₁₈O₂
- Molecular Weight 158.24
- Synonym(s) Caprylic acid methyl ester;Methyl caprylate
- SMILES CCCCCCCC(OC)=O
Description
Methyl octanoate is a saturated organic compound that belongs to the class of fatty acid methyl ester (FAMEs). It can be prepared by the esterification of octanoic acid with methanol in the presence of an acid catalyst.Methyl octanoate can be used as: A reactant to prepare C7 and C8 hydrocarbons by catalytic decarboxylation/decarbonylation reactions in the presence of Pt/Al2O3 catalyst.A component of biodiesel bioethanol surrogate fuel model to study its kinetics of oxidation.
Application
Methyl octanoate serves as a versatile ester building block in synthetic organic chemistry, enabling efficient access to fatty acid derivatives and bioactive scaffolds. Its linear alkyl chain provides favorable solubility and stability for bench-scale reactions, while the ester functionality facilitates selective transformations including hydrolysis, reduction, and coupling protocols. Widely used in fragrance and flavor chemistry, it also functions as a model compound for metabolic studies and lipid analog synthesis.
Synthesis
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Route1
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67-56-1 -
In-stock
111-87-5 - ~95%
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In-stock
111-11-5
References
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Masuyama, Yoshiro; Takahashi, Masato; Kurusu, Yasuhiko Tetrahedron Letters, 1984 , vol. 25, # 39 p. 4417 - 4420
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Route2
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67-56-1
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In-stock
124-07-2 - ~99%
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In-stock
111-11-5
References
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Council of Scientific and Industrial Research Patent: US6350896 B1, 2002 ; Location in patent: Example 7 ;
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Route3
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111-12-6 - ~89%
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In-stock
111-11-5
References
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Shen, Ruwei; Chen, Tieqiao; Zhao, Yalei; Qiu, Renhua; Zhou, Yongbo; Yin, Shuangfeng; Wang, Xiangbo; Goto, Midori; Han, Li-Biao Journal of the American Chemical Society, 2011 , vol. 133, # 42 p. 17037 - 17044
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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 : H227-H302-H315
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Precautionary Statements : P210-P264-P280
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Quality Control
Computational Chemistry Data
- TPSA 26.3
- LogP 2.5199
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 6
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