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CS-W001157 4
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(S)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate

  • CAS No. 87321-20-8

  • Cat. No. CS-0152325
  • Molecule weight454.60
  • Purity≥97%
  • MDL No.MFCD01941070

*For research and further manufacturing use only, not for direct human use.

(S)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate|CS-0152325

Structure of 87321-20-8

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General Information

  • CAS No. 87321-20-8
  • Cat. No. CS-0152325
  • Purity ≥97%
  • MDL No. MFCD01941070
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₂₈H₃₈O₅
  • Molecular Weight 454.60
  • Synonym(s) 4-[4-(Hexyloxy)benzoyloxy]benzoic Acid (S)-2-Octyl Ester
  • SMILES CCCCCC[C@H](C)OC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCCC

Description

(S)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate features a chiral octan-2-yl ester linked to a bulky, electron-rich aromatic system bearing a long aliphatic chain. This structure confers enhanced solubility in nonpolar media and stability under standard bench conditions. The para-hexyloxy substituent imparts lipophilicity, while the ortho-ester linkage enables selective reactivity in synthetic transformations. Designed for precision synthesis in complex molecule assembly.

Application

(S)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate serves as a chiral building block for stereocontrolled synthesis, leveraging its ester-functionalized aryl scaffold. The molecule enables efficient coupling reactions and exhibits robust bench stability, with the hexyloxy substituent enhancing solubility and facilitating purification. Its orthogonal functionality supports downstream transformations in complex molecule assembly.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   61.83
  • LogP   7.3806
  • H_Acceptors   5
  • H_Donors   0
  • Rotatable_Bonds   15

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