analytical standard, ≥99% Analytical standard 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 9 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Methyl heptanoate is a fatty acid ester prepared by treating heptanoic acid with methyl alcohol in the presence of hydrochloric acid or sulfuric acid. It is commonly used as a flavoring agent in food products.
| Canonical Smiles | CCCCCCC(=O)OC |
|---|---|
| IUPAC Name | methyl heptanoate |
| InChIKey | XNCNNDVCAUWAIT-UHFFFAOYSA-N |
| INCHI | 1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3 |
| Isomeric SMILES | CCCCCCC(=O)OC |
| RTECS | MJ2297500 |
| UN Number | 3272 |
| Packing Group | III |
| Molecular Weight | 144.21 |
| Beilstein | 2(4)960 |
| Reaxy-Rn | 1747147 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747147&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 | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid methyl esters |
| Alternative Parents | Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
| External Descriptors | Not available |
| Refractive Index | 1.41 |
|---|---|
| Flash Point(°C) | 52°C(lit.) |
| Boil Point(°C) | 172°C(lit.) |
| Molecular Weight | 144.210 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Exact Mass | 144.115 Da |
| Monoisotopic Mass | 144.115 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 89.300 |
| 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. Liyang Liu, Haiying Lu, Chao Han, Xianfei Chen, Sucheng Liu, Jiakui Zhang, Xianghong Chen, Xinyi Wang, Rui Wang, Jiantie Xu, Hua Kun Liu, Shi Xue Dou, Weijie Li. (2023) Salt Anion Amphiphilicity-Activated Electrolyte Cosolvent Selection Strategy toward Durable Zn Metal Anode. ACS Nano, [PMID:37948160] [10.1021/acsnano.3c08716] |
| 2. Guanmian Wei, Joe M Regenstein. (2023) Microbiota structure of traditional starters from around the Tai-hang mountains and their influence on the fermentation properties, aroma profile and quality of Chinese steamed bread. JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE, 103 (10): (5116-5125). [PMID:37002807] [10.1002/jsfa.12592] |
| 3. Xiaojie Wang, Shanshan Zhu, Xiaopo Wang. (2019) Liquid viscosities for methyl hexanoate, methyl heptanoate, methyl caprylate, and methyl nonanoate at high pressures. JOURNAL OF CHEMICAL THERMODYNAMICS, [PMID:] [10.1016/j.jct.2019.02.026] |
| 4. Zhao Jiangbin, Agaba Aphra, Sui Xiaofeng, Mao Zhiping, Xu Hong, Zhong Yi, Zhang Linping, Wang Bijia. (2018) A heterogeneous binary solvent system for recyclable reactive dyeing of cotton fabrics. CELLULOSE, 25 (12): (7381-7392). [PMID:] [10.1007/s10570-018-2069-8] |
| 5. Jianlin Peng, Yonggang Shi, Zhishuai Yang, Meiling Qi, Feng Wang. (2016) Performance and selectivity of dicyanuric-functionalized polycaprolactone as stationary phase for capillary gas chromatography. JOURNAL OF CHROMATOGRAPHY A, [PMID:27597139] [10.1016/j.chroma.2016.08.070] |
| 6. Guanmian Wei, Ziyi Zhang, Feiran Zhao, Yaxin Sang, Joe M. Regenstein, Peng Zhou. (2024) Characteristic aroma compounds during the fermentation of Chinese steamed bread fermented with different starters. FOOD CHEMISTRY, [PMID:38901353] [10.1016/j.foodchem.2024.140151] |
| 7. Peng Zhang, Guoqiang Chen, Hao Chen, Han Wu, Limin Geng, Long Qi, Donghui Qi, Zhanming Chen, Jianming Cao, Yanlei Ma. (2024) Role of fuel and free diffusion of furan/diesel and methyl heptanoate/diesel blends spray on combustion characteristics. RENEWABLE ENERGY, [PMID:] [10.1016/j.renene.2024.122214] |
| 8. Xue Xiong, Meiling Qi. (2018) Hexagonal boron nitride stationary phase for gas chromatography. JOURNAL OF CHROMATOGRAPHY A, [PMID:30100014] [10.1016/j.chroma.2018.07.008] |
| 9. 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] |
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C2605531