≥98%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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 6 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-] |
|---|---|
| IUPAC Name | (4-nitrophenyl) hexanoate |
| InChIKey | OLRXUEYZKCCEKK-UHFFFAOYSA-N |
| 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 |
| 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= |
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 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 I2216399 | Certificate of Analysis | Jun 15, 2026 | N159742 |
| I2216467 | Certificate of Analysis | Jun 15, 2026 | N159742 |
| D2615062 | Certificate of Analysis | Apr 21, 2026 | N159742 |
| E1802036 | Certificate of Analysis | Mar 20, 2026 | N159742 |
| E1802037 | Certificate of Analysis | Jan 26, 2026 | N159742 |
| C2221076 | Certificate of Analysis | Mar 24, 2022 | N159742 |
| 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 |
| 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. Shu-Fei Yuan, Xin-Jing Yue, Wei-Feng Hu, Ye Wang, Yue-Zhong Li. (2023) Genome-wide analysis of lipolytic enzymes and characterization of a high-tolerant carboxylesterase from Sorangium cellulosum. Frontiers in Microbiology, [PMID:38111649] [10.3389/fmicb.2023.1304233] |
| 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. Li Jiaoqing, Huang Guohao, Zeng Jie, Wang Xiaodong, Wang Tan, Li Lin. (2025) Engineering a novel carbaryl-degrading esterase from Bacillus velezensis for enhanced degradability via semi-rational design and whole-cell biocatalysis. WORLD JOURNAL OF MICROBIOLOGY & BIOTECHNOLOGY, 41 (10): (1-17). [PMID:41128773] [10.1007/s11274-025-04636-9] |
| 6. 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] |
