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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB110692 |
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Identification |
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| Name: |
octanal |
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| Description: | A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). |
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Structure |
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| Synonyms: | -
1-Octaldehyde
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1-Octylaldehyde
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1-Caprylaldehyde
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1-caprylaldehyde
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1-octylaldehyde
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1-octaldehyde
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1-octanal
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n-octanal
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Chemical Formula: |
C8H16O
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| Average Molecular Weight: |
128.21 |
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| Monoisotopic Molecular
Weight: |
128.1201151357 |
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| InChI Key: |
NUJGJRNETVAIRJ-UHFFFAOYSA-N |
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| InChI: |
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 |
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| CAS
number: |
124-13-0 |
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| IUPAC Name: | octanal |
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Traditional IUPAC Name: |
octanal |
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| SMILES: | CCCCCCC[CH]=O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities 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 |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organic oxygen compounds |
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| Sub Class | Organooxygen 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 |
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Physical Properties |
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| State: |
Liquid |
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| Charge: | 0 |
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Melting point: |
-23 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | -23 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 0.56 mg/mL | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
Not Available |
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Spectra |
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| Spectra: |
| Spectrum Type | Description | Splash Key | |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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| LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-052f-9000000000-afbedb8b18342773ec25 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-052f-9000000000-5116ccc02f51ccb0e86a | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - EI-B (HP 5970) , Positive | splash10-052f-9000000000-e20fdcbb6710ee07f303 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive | splash10-000x-9000000000-70ec440a61fb95915131 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1900000000-e4de633fb7345cb25ac3 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01t9-9600000000-ffa4810bd6f0997adbe2 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-0663d075e83465e0b94a | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-54dee15774147b509eee | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-3900000000-0c41e22b27b06ecc562d | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-7cb58e4c39970a374f81 | View in MoNA |
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| MS | Mass Spectrum (Electron Ionization) | splash10-052f-9000000000-23d54ae7b45c372a7325 | View in MoNA |
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| 1D NMR | 1H NMR Spectrum | Not Available |
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| 1D NMR | 1H NMR Spectrum | Not Available |
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| 1D NMR | 13C NMR Spectrum | Not Available |
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| 1D NMR | 1H NMR Spectrum | Not Available |
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| 1D NMR | 13C NMR Spectrum | Not Available |
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| 2D NMR | [1H,13C] 2D NMR Spectrum | Not Available |
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References |
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| References: |
- Song MK, Lee HS, Choi HS, Shin CY, Kim YJ, Park YK, Ryu JC (2014)Octanal-induced inflammatory responses in cells relevant for lung toxicity: expression and release of cytokines in A549 human alveolar cells. Human & experimental toxicology 33, Pubmed: 24130214
- Sansone-Land A, Takeoka GR, Shoemaker CF (2014)Volatile constituents of commercial imported and domestic black-ripe table olives (Olea europaea). Food chemistry 149, Pubmed: 24295708
- Mathure SV, Jawali N, Thengane RJ, Nadaf AB (2014)Comparative quantitative analysis of headspace volatiles and their association with BADH2 marker in non-basmati scented, basmati and non-scented rice (Oryza sativa L.) cultivars of India. Food chemistry 142, Pubmed: 24001856
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| Synthesis Reference: |
Yokoyama, Toshiharu; Matsuyama, Naoko; Maki, Takao. Preparation of aldehydes. Jpn. Kokai Tokkyo Koho (1992), 6 pp. |
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| Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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| External Links: |
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