Lot numbers can be found on the outside label of a product:
Isopropyl benzoate
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CAS No. 939-48-0
- Cat. No. CS-W017911
- Purity≥95%
- MDL No.MFCD00048289
*For research and further manufacturing use only, not for direct human use.
Structure of 939-48-0
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General Information
- CAS No. 939-48-0
- Cat. No. CS-W017911
- Purity ≥95%
- MDL No. MFCD00048289
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₁₂O₂
- Molecular Weight 164.20
- Synonym(s) Propan-2-yl benzoate
- SMILES O=C(OC(C)C)C1=CC=CC=C1
Description
Isopropyl benzoate is a bench-stable ester featuring a bulky isopropyl group that enhances solubility in organic solvents while maintaining low reactivity under standard conditions. This structural motif enables efficient use in fragrance formulations and as a solvent for sensitive intermediates in synthetic workflows.
Application
Isopropyl benzoate serves as a stable, bench-ready ester intermediate for synthetic workflows requiring aromatic carboxylate functionality. It facilitates straightforward hydrolysis to benzoic acid or conversion to acylating agents under standard conditions. The isopropyl group enhances solubility and simplifies purification, while the aromatic core provides predictable reactivity in nucleophilic substitution and coupling processes.
Synthesis
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Route1
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108-20-3 -
98-88-4
- ~76%
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In-stock
939-48-0
References
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Umeda, Rui; Nishimura, Takashi; Kaiba, Kenta; Tanaka, Toshimasa; Takahashi, Yuuki; Nishiyama, Yutaka Tetrahedron, 2011 , vol. 67, # 38 p. 7217 - 7221
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Route2
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35118-50-4 - ~82%
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In-stock
939-48-0
References
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Goossen, Lukas J.; Manjolinho, Filipe; Khan, Bilal A.; Rodriguez, Nuria Journal of Organic Chemistry, 2009 , vol. 74, # 6 p. 2620 - 2623
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Route3
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67-63-0
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In-stock
65-85-0 - ~90%
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In-stock
939-48-0
References
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Kim, Sunggak; Yang, Sungbong Synthetic Communications, 1981 , vol. 11, # 2 p. 121 - 124
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07,GHS09
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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-H401-H411
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Precautionary Statements : P264-P270-P273-P391-P501
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Quality Control
Computational Chemistry Data
- TPSA 26.3
- LogP 2.2518
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 2
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