≥98% 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 4 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504756030 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504756030 |
| Canonical Smiles | CCCCCCOC(=O)C1=CC=CC=C1C(=O)O |
| IUPAC Name | 2-hexoxycarbonylbenzoic acid |
| InChIKey | XOSNGXNHDRYFEF-UHFFFAOYSA-N |
| INCHI | 1S/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16) |
| Isomeric SMILES | CCCCCCOC(=O)C1=CC=CC=C1C(=O)O |
| Molecular Weight | 250.29 |
| Beilstein | 9(3)4107 |
| Reaxy-Rn | 3301470 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3301470&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 | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - 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 benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 J1823137 | Certificate of Analysis | Jan 29, 2026 | M134375 |
| J1823136 | Certificate of Analysis | Jan 29, 2026 | M134375 |
| G2030087 | Certificate of Analysis | Jan 05, 2026 | M134375 |
| G2030086 | Certificate of Analysis | Jan 05, 2026 | M134375 |
| Sensitivity | Heat Sensitive |
|---|---|
| Flash Point(°C) | 142 °C |
| Melt Point(°C) | 12 °C |
| Molecular Weight | 250.290 g/mol |
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Exact Mass | 250.121 Da |
| Monoisotopic Mass | 250.121 Da |
| Topological Polar Surface Area | 63.600 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 275.000 |
| 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. Luxiu Li, Ya Cui, Lingling Ren, Chunyang Li, Yehao Liu, Zhongxiu Jin. (2021) Magnetic dummy molecularly imprinted polymer nanoparticles as sorbent for dispersive solid-phase microextraction of phthalate monoesters in human urine samples. MICROCHEMICAL JOURNAL, [PMID:] [10.1016/j.microc.2021.106266] |
| 2. Ning Wang, Nan Zhang, Mei-Ling Sun, Yan Sun, Qing-Yu Dong, Yu Wang, Zeng-Tian Gu, Hai-Tao Ding, Qi-Long Qin, Yong Jiang, Xiu-Lan Chen, Yu-Zhong Zhang, Chao Gao, Chun-Yang Li. (2024) Molecular insights into the catalytic mechanism of a phthalate ester hydrolase. JOURNAL OF HAZARDOUS MATERIALS, [PMID:39013318] [10.1016/j.jhazmat.2024.135191] |
| 3. Jiarong Qiu, Yueqi Zhang, Yaning Shi, Junwei Jiang, Shenglu Wu, Longxiang Li, Yuting Shao, Zhihong Xin. (2020) Identification and characterization of a novel phthalate-degrading hydrolase from a soil metagenomic library. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY, [PMID:31911388] [10.1016/j.ecoenv.2019.110148] |
| 4. Hong-Jia Huang, Dan Huang, Jiang-Bing Qiu, Si-Ying Li, Qing Han, Cai-Qin Cheng, Hao-Yun Zhang, Zong-Di Wang, Yi-Tong Huang, Li-Gong Zou, Ce-Hui Mo, Hong-Ye Li, Wei-Dong Yang, Nai-Xian Feng, Da-Wei Li. (2026) Deciphering the molecular pathways underlying di(2-ethylhexyl) phthalate degradation and metabolic adaptation in Alexandrium pacificum. JOURNAL OF HAZARDOUS MATERIALS, [PMID:] [10.1016/j.jhazmat.2026.141718] |
