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4-Nitrophenyl Hexanoate - >98.0%(GC), high purity , CAS No.956-75-2
Basic Description
Synonyms
InChI=1/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3 | N-CAPROICACID4-NITROPHENYLESTER | OLRXUEYZKCCEKK-UHFFFAOYSA-N | n-Caproic acid 4-nitrophenyl ester | SY045534 | DS-5450 | Hexanoic acid, 4-nitrophenyl ester | A858956 | 4-Ni
Specifications & Purity
≥98%(GC)
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
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
a small molecule
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(4-nitrophenyl) hexanoate
INCHI
InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3
InChIKey
OLRXUEYZKCCEKK-UHFFFAOYSA-N
Smiles
CCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
Isomeric SMILES
CCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
Molecular Weight
237.26
Reaxy-Rn
1914091
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1914091&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Air Sensitive,Heat Sensitive
Refractive Index
1.52
Boil Point(°C)
145 °C/1 mmHg
Molecular Weight
237.250 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
237.1 Da
Monoisotopic Mass
237.1 Da
Topological Polar Surface Area
72.100 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
254.000
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
Citations of This Product
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).
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,
72
(30):
(16867-16876).
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2 Citations
I2216467