| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:54 UTC |
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| Update date | 2019-11-26 02:59:28 UTC |
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| Primary ID | FDB003663 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Propene |
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| Description | Propene, also known as 1-propylene or methylethene, is a member of the class of compounds known as unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Propene can be found in soft-necked garlic, which makes propene a potential biomarker for the consumption of this food product. |
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| CAS Number | 115-07-1 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Propene | ChEBI | | 1-Propylene | ChEBI | | CH2=ch-CH3 | ChEBI | | Methylethene | ChEBI | | Methylethylene | ChEBI | | Propylene | ChEBI | | R-1270 | ChEBI | | Isopropylidene | MeSH | | 1-Propene, homopolymer | biospider | | 1-Propene, homopolymer, isotactic | biospider | | CH3CH=CH2 | biospider | | Hydrocarbons, C3 | biospider | | Polipropene 25 | biospider | | Polypropylene | biospider | | Polypropylene, isotactic | biospider | | Polypropylene, isotatic | biospider | | Polypropylene, methyl-PSS nanoreinforced | biospider | | Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-,(11β)- | biospider | | prop-1-ene | biospider | | Propene, pure | biospider | | Propylene, various grades | biospider |
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| Predicted Properties | |
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| Chemical Formula | C3H6 |
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| IUPAC name | prop-1-ene |
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| InChI Identifier | InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 |
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| InChI Key | QQONPFPTGQHPMA-UHFFFAOYSA-N |
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| Isomeric SMILES | CC=C |
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| Average Molecular Weight | 42.0797 |
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| Monoisotopic Molecular Weight | 42.046950192 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Hydrocarbons |
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| Class | Unsaturated hydrocarbons |
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| Sub Class | Unsaturated aliphatic hydrocarbons |
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| Direct Parent | Unsaturated aliphatic hydrocarbons |
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| Alternative Parents | |
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| Substituents | - Unsaturated aliphatic hydrocarbon
- Olefin
- Alkene
- Acyclic olefin
- 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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| Ontology | No ontology term |
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| Physico-Chemical Properties - Experimental |
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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 | Not Available | |
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| Melting Point | -185 oC | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | 0.2 mg/mL at 25 oC | MCAULIFFE,C (1966) |
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| Experimental logP | 1.77 | HANSCH,C ET AL. (1995) |
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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 | Not Available | |
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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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| Predicted GC-MS | Propene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-68f3f433b21d56c1636f | Spectrum | | Predicted GC-MS | Propene, 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, Negative | splash10-0006-9000000000-9e2a1dc0ca2b4aaa0ce9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-c1105b5989105a57f3ee | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-2da0c2782857e1766f5a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-1aae9835c281eac26652 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-63985651310ecedbc59d | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004l-9000000000-3d853b8a6465e971d1b7 | 2016-08-02 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C11505 |
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| Pubchem Compound ID | 8252 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 16052 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | PROPENE |
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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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| 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 | 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 | — 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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