| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:24 UTC |
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| Update date | 2018-05-28 23:39:49 UTC |
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| Primary ID | FDB012870 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Heptyl heptanoate |
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| Description | Heptyl heptanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Heptyl heptanoate. |
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| CAS Number | 624-09-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Heptyl heptanoic acid | Generator | | Heptanoic acid, heptyl ester | HMDB | | Heptyl heptoate | HMDB | | Heptyl heptanoate | db_source |
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| Predicted Properties | |
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| Chemical Formula | C14H28O2 |
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| IUPAC name | heptyl heptanoate |
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| InChI Identifier | InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3 |
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| InChI Key | QOIIBPAJVWFEPE-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCOC(=O)CCCCCC |
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| Average Molecular Weight | 228.3709 |
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| Monoisotopic Molecular Weight | 228.20893014 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acid esters |
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| Direct Parent | Fatty acid esters |
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| Alternative Parents | |
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| Substituents | - Fatty acid 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
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Liquid | |
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| Physical Description | Not Available | |
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| Mass Composition | C 73.63%; H 12.36%; O 14.01% | DFC |
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| Melting Point | -33 oC | |
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| Boiling Point | Bp 274° | DFC |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | d 0.86 | DFC |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| GC-MS | Heptyl heptanoate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9100000000-a7738627837f6b952746 | Spectrum | | GC-MS | Heptyl heptanoate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9100000000-a7738627837f6b952746 | Spectrum | | Predicted GC-MS | Heptyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03ds-9700000000-8db7571abe101e109c36 | Spectrum | | Predicted GC-MS | Heptyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-4490000000-af475c3e5c7d458718e7 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9310000000-f0eb6a14a8c25ed93623 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052g-9100000000-7d41478aae07e93c0276 | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-1980000000-c4fa8ee5e84bca701d2e | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-2910000000-9edf733bd1cfb3545308 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08fu-9500000000-3e52dc0d37270c647561 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-0970000000-5cf24146f5ae8f24560b | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-0920000000-0eb01dc4221742134e79 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-2900000000-f3cff285b89793b199ca | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01si-9820000000-d13c61533316e9b4237a | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08mr-9300000000-d38e1c055abe3b0c6d6b | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-87ccc38d35cf701e630c | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 62559 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 69350 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB34461 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DBM12-Y:HMO67-T |
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| EAFUS ID | 1604 |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | rw1026041 |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | | Flavor | Citations |
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| grassy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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