Lot numbers can be found on the outside label of a product:
Methyl 4-phenylbutanoate
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CAS No. 2046-17-5
- Cat. No. CS-D0496
- Purity≥98%
- MDL No.MFCD00043756
*For research and further manufacturing use only, not for direct human use.
Structure of 2046-17-5
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General Information
- CAS No. 2046-17-5
- Cat. No. CS-D0496
- Purity ≥98%
- MDL No. MFCD00043756
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₁H₁₄O₂
- Molecular Weight 178.23
- Synonym(s) Methyl 4-phenylbutyrate
- SMILES O=C(OC)CCCC1=CC=CC=C1
Description
Methyl 4-phenylbutanoate is a synthetic ester featuring a phenyl-substituted aliphatic chain, offering enhanced solubility in organic solvents and stability under standard bench conditions. This compound serves as a key intermediate in the synthesis of pharmaceuticals and functional polymers, where its aromatic side chain enables efficient coupling reactions and structural rigidity.
Application
Methyl 4-phenylbutanoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to phenylalkyl-containing scaffolds. Its ester functionality facilitates selective transformations, including hydrolysis, reduction, and coupling reactions, while the pendant phenyl group provides structural rigidity and π-stacking potential. The compound exhibits good bench stability and ease of purification, making it suitable for iterative synthesis workflows in medicinal chemistry and materials science applications.
Synthesis
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Route1
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67-56-1 -
In-stock
1821-12-1 - ~98%
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In-stock
2046-17-5
References
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Ishihara, Kazuaki; Yamamoto, Hisashi Patent: US2004/15005 A1, 2004 ; Location in patent: Page 6 ;
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Route2
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In-stock
300-57-2 -
292638-85-8
- ~96%
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In-stock
2046-17-5
References
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Lee, Sujin; Shin, Ju Yeon; Lee, Sang-Gi Chemistry - An Asian Journal, 2013 , vol. 8, # 9 p. 1990 - 1993
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Route3
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22049-87-2
- ~75%
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In-stock
2046-17-5
References
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Ono, Noboru; Kamimura, Akio; Miyake, Hideyoshi; Hamamoto, Isami; Kaji, Aritsune Journal of Organic Chemistry, 1985 , vol. 50, # 20 p. 3692 - 3698
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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 26.3
- LogP 2.1823
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 4
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