4-Nitrophenyl octanoate - ≥90%(GC) , CAS No.1956-10-1

CAS: 1956-10-1 Cat. No.: N168286 Formula: C₁₄H₁₉NO₄ Molecular Weight: 265.3 EC Number: 628-560-7

GRADE & PURITY ≥90%(GC)

Synonyms

NSC122034 | NSC-122034 | para-Nitrophenyl octanoate | p-Nitrophenyl caprylate | AMY41651 | GGIDEJQGAZSTES-UHFFFAOYSA-N | NSC 122034 | (4-nitrophenyl) octanoate | Octanoic acid, 4-nitrophenyl ester | SCHEMBL132049 | W-200568 | AKOS015890855 | Octanoic acid

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

NSC122034 | NSC-122034 | para-Nitrophenyl octanoate | p-Nitrophenyl caprylate | AMY41651 | GGIDEJQGAZSTES-UHFFFAOYSA-N | NSC 122034 | (4-nitrophenyl) octanoate | Octanoic acid, 4-nitrophenyl ester | SCHEMBL132049 | W-200568 | AKOS015890855 | Octanoic acid

Specifications & Purity

≥90%(GC)

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

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

Purity

≥90%(GC)

Names and Identifiers

• Pubchem Sid: 504756365
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756365
• Canonical Smiles: CCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl) octanoate
• InChIKey: GGIDEJQGAZSTES-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO4/c1-2-3-4-5-6-7-14(16)19-13-10-8-12(9-11-13)15(17)18/h8-11H,2-7H2,1H3
• Isomeric SMILES: CCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
• Molecular Weight: 265.3
• Reaxy-Rn: 616922
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=616922&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Fatty acid esters Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive&Moisture sensitive
• Refractive Index: 1.512
• Molecular Weight: 265.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 265.131 Da
• Monoisotopic Mass: 265.131 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 280.000
• 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. Linlin Xu, Fei Pan, Yingnan Li, Huiqian Liu, Chengtao Wang.  (2023)  Characterization and Molecular Dynamics Simulation of a Lipase Capable of Improving the Functional Characteristics of an Egg-Yolk-Contaminated Liquid Egg White.  Foods,  12  (22): (4098).  [PMID:38002155] [10.3390/foods12224098]

2. Hang Ning, Wen-long Liu, Qing-yun Li, You-yan Liu, Shi-ting Huang, Hai-bo Liu, Ai-xing Tang.  (2024)  Substrate Characterization for Hydrolysis of Multiple Types of Aromatic Esters by Promiscuous Aminopeptidases.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:39021280] [10.1021/acs.jafc.4c02053]

3. Xianxian Luo, Hao Chen, Jiayi Mi, Xinyan Li, Ziheng Wu, Yan Jiang, Xiufang Dong.  (2025)  Process Optimization for Polyphenol Extraction from Macroalgae Residues and Assessment of Their Compositions, Antioxidant Activities, and Glycosidase Inhibition.  Foods,  14  (17): (3055).  [PMID:40941170] [10.3390/foods14173055]

4. Jiawei Zheng, Qiangyue Zhang, Nanjing Zhong.  (2025)  Selective synthesis of triacylglycerols by the ADS-17-supported Candida antarctica lipase B through esterification of oleic acid and glycerol.  JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE,  105  (7): (3931-3941).  [PMID:39835430] [10.1002/jsfa.14137]

5. Yuchen Wang, Lu Wang, Anjun Li, Jiangjing Gao, Shuyang Hu, Yan Xu, Xiao-Wei Yu.  (2026)  Mining and Engineering a Thermostable Lipase from Baijiu Daqu.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:] [10.1021/acs.jafc.5c17545]