n-Octyl 4-Hydroxybenzoate - ≥98% , CAS No.1219-38-1

CAS: 1219-38-1 Cat. No.: N159578 Molecular Weight: 250.34 EC Number: 214-943-2

GRADE & PURITY ≥98%

Synonyms

DTXCID0027933 | O0443 | AKOS015856355 | p-Oxybenzoesaureoctylester | MFCD00016482 | Octylparaben | Octyl4-hydroxybenzoate | NCGC00258462-01 | A804816 | BDBM86377 | Q27260531 | BENZOIC ACID, p-HYDROXY-, OCTYL ESTER | n-Octyl-4-hydroxybenzoate | NSC 309820

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application

n-Octyl 4-hydroxybenzoate is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields

Specifications

Synonyms

DTXCID0027933 | O0443 | AKOS015856355 | p-Oxybenzoesaureoctylester | MFCD00016482 | Octylparaben | Octyl4-hydroxybenzoate | NCGC00258462-01 | A804816 | BDBM86377 | Q27260531 | BENZOIC ACID, p-HYDROXY-, OCTYL ESTER | n-Octyl-4-hydroxybenzoate | NSC 309820

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCOC(=O)C1=CC=C(C=C1)O
• IUPAC Name: octyl 4-hydroxybenzoate
• InChIKey: RIKCMEDSBFQFAL-UHFFFAOYSA-N
• INCHI: 1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
• Isomeric SMILES: CCCCCCCCOC(=O)C1=CC=C(C=C1)O
• RTECS: DH2529050
• Molecular Weight: 250.34
• Reaxy-Rn: 2807114
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2807114&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
• 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

Associated Targets(non-human)

Saccharomyces cerevisiae (19171 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Leishmania infantum (5912 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol, phenoxy ethanol and propylene glycol. Insoluble in water
• Boil Point(°C): 172°C/0.1mmHg(lit.)
• Melt Point(°C): 53 °C
• Molecular Weight: 250.330 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 250.157 Da
• Monoisotopic Mass: 250.157 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

References

1. Meichao Liao, Yang Zhao, Xiaoyue Yang, Lin Yang, E-Hu Liu, Bin Lu, Jiye Wang, Xiaopeng Liu, Yanzhong Chang, Li Duan.  (2022)  A greener and sustainable route for medicinal plant analysis: Recycle utilization of hydrophobic deep eutectic solvent.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.107372]