≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
lipase substrate
| Pubchem Sid | 504762998 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504762998 |
| Canonical Smiles | CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-] |
| IUPAC Name | (4-nitrophenyl) octadecanoate |
| InChIKey | HAIZAZONHOVLEK-UHFFFAOYSA-N |
| INCHI | 1S/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-20-18-22(19-21-23)25(27)28/h18-21H,2-17H2,1H3 |
| Isomeric SMILES | CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-] |
| Molecular Weight | 405.57 |
| Reaxy-Rn | 2013000 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2013000&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations |
| 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 - Carbonyl group - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic cation - 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 |
| Solubility | chloroform: 100 mg/mL, clear to slightly hazy, colorless to light yellow |
|---|---|
| Melt Point(°C) | 68℃ |
| Molecular Weight | 405.600 g/mol |
| XLogP3 | 9.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 18 |
| Exact Mass | 405.288 Da |
| Monoisotopic Mass | 405.288 Da |
| Topological Polar Surface Area | 72.100 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 414.000 |
| 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 |
| 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. 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] |
C2315297