4-[4-(Hexyloxy)benzoyloxy]benzoic Acid (S)-2-Octyl Ester - ≥98% , CAS No.87321-20-8

CAS: 87321-20-8 Cat. No.: S161281 Molecular Weight: 454.61 PubChem CID: 22845344

GRADE & PURITY ≥98%

Synonyms

MFCD01941070 | DTXSID30628655 | SCHEMBL9193080 | O0461 | A862678 | 4-[4-(Hexyloxy)benzoyloxy]benzoic Acid (S)-2-Octyl Ester | S811 Left | (S)-2-Octyl 4-[4-(Hexyloxy)benzoyloxy]benzoate | (S)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate | (S)-Octan-2-yl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD01941070 | DTXSID30628655 | SCHEMBL9193080 | O0461 | A862678 | 4-[4-(Hexyloxy)benzoyloxy]benzoic Acid (S)-2-Octyl Ester | S811 Left | (S)-2-Octyl 4-[4-(Hexyloxy)benzoyloxy]benzoate | (S)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate | (S)-Octan-2-yl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200242
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200242
• Canonical Smiles: CCCCCCC(C)OC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCCC
• IUPAC Name: [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-hexoxybenzoate
• InChIKey: PLGPDUBTEHIWRH-QFIPXVFZSA-N
• INCHI: 1S/C28H38O5/c1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3/t22-/m0/s1
• Isomeric SMILES: CCCCCC[C@H](C)OC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCCC
• PubChem CID: 22845344
• Molecular Weight: 454.61
• Reaxy-Rn: 6540187

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Specific Rotation[α]: +25.0 to +29.0 deg(C=5, THF)
• Melt Point(°C): 47.0 to 51.0 °C
• Molecular Weight: 454.600 g/mol
• XLogP3: 8.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 17
• Exact Mass: 454.272 Da
• Monoisotopic Mass: 454.272 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 532.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1