| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:59 UTC |
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| Update date | 2018-05-28 18:55:19 UTC |
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| Primary ID | FDB020385 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | (±)-3,5,5-Trimethylhexanal |
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| Description | 3,5,5-Trimethylhexanal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on 3,5,5-Trimethylhexanal. |
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| CAS Number | 5435-64-3 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C9H18O |
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| IUPAC name | 3,5,5-trimethylhexanal |
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| InChI Identifier | InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3 |
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| InChI Key | WTPYRCJDOZVZON-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(CC=O)CC(C)(C)C |
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| Average Molecular Weight | 142.2386 |
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| Monoisotopic Molecular Weight | 142.135765198 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Medium-chain aldehydes |
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| Alternative Parents | |
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| Substituents | - Medium-chain aldehyde
- Alpha-hydrogen aldehyde
- Organic oxide
- Hydrocarbon derivative
- 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 | Biological location: Source: |
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| Role | Industrial application: Biological role: |
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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 | 3,5,5-Trimethylhexanal, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-05710755b05579381479 | Spectrum | | GC-MS | 3,5,5-Trimethylhexanal, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-05710755b05579381479 | Spectrum | | Predicted GC-MS | 3,5,5-Trimethylhexanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0aba-9000000000-23e2f9e906cfcbd94c63 | Spectrum | | Predicted GC-MS | 3,5,5-Trimethylhexanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 3,5,5-Trimethylhexanal, 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 | splash10-0006-2900000000-068079b3655060a9da6e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002g-9800000000-5799f3537ea090802c13 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0005-9100000000-b0d2edda2174d8888345 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-eded490f514281a684f1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-2900000000-4fb4b6773c0c67857a78 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-22519968da33be95b22a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-31a4c0b614cfbc7c3156 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ox-0900000000-a241e9d41b56d41f8d24 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-fab59f4c48ff40526756 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-77304d19702363fa804c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-426e76ebadbc70974e40 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-e78aeadf6e1b06993d3c | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 20276 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 21574 |
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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 | HMDB31730 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DHQ07-K:MRZ53-B |
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| EAFUS ID | Not Available |
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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 | Not Available |
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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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| 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 | Not Available |
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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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