≥98%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 3 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 488182809 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488182809 |
| Canonical Smiles | CCCCCCOC(=O)C1=CC=CC=C1 |
| IUPAC Name | hexyl benzoate |
| InChIKey | UUGLJVMIFJNVFH-UHFFFAOYSA-N |
| INCHI | 1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 |
| Isomeric SMILES | CCCCCCOC(=O)C1=CC=CC=C1 |
| RTECS | DH1490000 |
| Molecular Weight | 206.29 |
| Beilstein | 9(3)398 |
| Reaxy-Rn | 2048117 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048117&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 | Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 |
|---|---|---|---|
 A1705037 | Certificate of Analysis | Apr 15, 2026 | H134723 |
| D2303950 | Certificate of Analysis | Jan 21, 2025 | H134723 |
| D23031063 | Certificate of Analysis | Jan 16, 2025 | H134723 |
| D23031072 | Certificate of Analysis | Jan 16, 2025 | H134723 |
| D23031077 | Certificate of Analysis | Jan 16, 2025 | H134723 |
| A2622118 | Certificate of Analysis | Jul 10, 2024 | H134723 |
| L2416715 | Certificate of Analysis | Jul 10, 2024 | H134723 |
| L2416716 | Certificate of Analysis | Jul 10, 2024 | H134723 |
| Solubility | Insoluble in water; Soluble in Alcohol,Acetone |
|---|---|
| Refractive Index | 1.49 |
| Flash Point(°F) | 148°C(lit.) |
| Flash Point(°C) | 148°C(lit.) |
| Boil Point(°C) | 272 °C |
| Molecular Weight | 206.280 g/mol |
| XLogP3 | 4.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Exact Mass | 206.131 Da |
| Monoisotopic Mass | 206.131 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 171.000 |
| 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. Chang He, Jingtao Zhou, Yuchuan Li, De zhang, Bernard Ntezimana, Junyu Zhu, Xiaoyong Wang, Wenluan Xu, Xiaoju Wen, Yuqiong Chen, Zhi Yu, Yu Wang, Dejiang Ni. (2023) The aroma characteristics of oolong tea are jointly determined by processing mode and tea cultivars. Food Chemistry-X, [PMID:37397208] [10.1016/j.fochx.2023.100730] |
| 2. Xiaoying Li, Chunsheng Liu, Junkai Wu, Kai Su, Xiao Xiao, Libin Zhang, B. Loye Eberhart, Caixia Chen, Fuhang Song. (2025) Comprehensive investigation on the dynamic changes of volatile organic compounds in three peach cultivars during fruit development. FOOD RESEARCH INTERNATIONAL, [PMID:40022387] [10.1016/j.foodres.2025.115866] |
| 3. Xiaoying Li, Gang Li, Haijing Wang, Chunsheng Liu, Chunrui Rong, Fuhang Song, Caixia Chen, Junkai Wu. (2025) Characterization of volatile flavor profiles in three peach cultivars during postharvest storage at various temperatures using HS-SPME-GC–MS. Food Chemistry-X, [PMID:40497035] [10.1016/j.fochx.2025.102554] |
