Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:54 UTC |
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Update date | 2019-11-26 03:01:59 UTC |
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Primary ID | FDB008054 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Heptyl acetate |
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Description | Present in apple, apricot, banana, orange peel, lemon peel, melon, Bartlett pears, other fruits, heated beef fat, ginger, wines and spirits. Flavouring ingredient
Heptyl acetate (C9H18O2), also known as heptanyl acetate and acetate C-7, is a colorless alcohol-soluble liquid that is the ester formed by the condensation of 1-heptanol and acetic acid. Heptyl acetate is found in many foods, some of which are pomes, alcoholic beverages, fruits, and herbs and spices. |
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CAS Number | 112-06-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H18O2 |
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IUPAC name | heptyl acetate |
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InChI Identifier | InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3 |
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InChI Key | ZCZSIDMEHXZRLG-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCOC(C)=O |
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Average Molecular Weight | 158.238 |
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Monoisotopic Molecular Weight | 158.13067982 |
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Classification |
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Description | Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Carboxylic acid esters |
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Alternative Parents | |
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Substituents | - Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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 | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-853410267495be366ea2 | Spectrum | GC-MS | Heptyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-f1ad3b37065aca66bd65 | Spectrum | GC-MS | Heptyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-3768aad8cf9bcfef7e17 | Spectrum | GC-MS | Heptyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-853410267495be366ea2 | Spectrum | GC-MS | Heptyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-f1ad3b37065aca66bd65 | Spectrum | GC-MS | Heptyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-3768aad8cf9bcfef7e17 | Spectrum | Predicted GC-MS | Heptyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-3031befea55c679f3b9b | Spectrum | Predicted GC-MS | Heptyl acetate, 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 | splash10-0a4i-4900000000-4c506508fb194b3f8fba | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9200000000-b6cab4764269f63e7dfb | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-7295cedbcc8be8b8e347 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-5900000000-53fd69ade6d5cab88c00 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9300000000-f1a4a590bc77d99d27e2 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-34670cf673aa57b8e384 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-8900000000-efa0c7282bc2978c44a9 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-751c810ced394961db30 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-6bbab6cc1e093badd217 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-9000000000-2e1e260625ceb4eef117 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-46c4f9636a0504eabce1 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7867 |
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ChEMBL ID | CHEMBL2228455 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8159 |
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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 | HMDB31480 |
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CRC / DFC (Dictionary of Food Compounds) ID | DBM12-Y:DBM13-Z |
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EAFUS ID | 1594 |
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Dr. Duke ID | HEPTYL-ACETATE |
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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 | rw1003731 |
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SuperScent ID | 8159 |
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Wikipedia ID | Heptyl_acetate |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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