Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:18 UTC |
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Update date | 2018-05-28 23:20:14 UTC |
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Primary ID | FDB008882 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Acetaldehyde diisoamyl acetal |
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Description | It is used as a food additive . |
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CAS Number | 13002-09-0 |
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Structure | |
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Synonyms | Synonym | Source |
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1,1-Bis(isopentyloxy)-ethane | HMDB | 1,1-Bis(isopentyloxy)ethane | HMDB | 1,1-Di-3-methylbutoxyethane | HMDB | 3-Methyl-1-[1-(3-methylbutoxy)ethoxy]-butane | HMDB | Acetaldehyde, diisopentyl acetal (6ci,7ci,8ci) | HMDB | Butane, 1,1'-[ethylidenebis(oxy)]bis[3-methyl- (9ci) | HMDB | 1,1-Bis(isopentyloxy)ethane; 1,1-Di-3-methylbutoxyethane | manual | Acetaldehyde, diisopentyl acetal (6CI,7CI,8CI) | manual | Butane, 1,1'-[ethylidenebis(oxy)]bis[3-methyl- (9CI) | manual | Butane, 3-methyl-1-[1-(3-methylbutoxy)ethoxy]- | manual | Ethane, 1,1-bis(isopentyloxy)- | manual |
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Predicted Properties | |
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Chemical Formula | C12H26O2 |
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IUPAC name | 3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane |
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InChI Identifier | InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3 |
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InChI Key | LXKCTPBHCJDSKC-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)CCOC(C)OCCC(C)C |
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Average Molecular Weight | 202.3336 |
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Monoisotopic Molecular Weight | 202.193280076 |
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Classification |
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Description | belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
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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 | Ethers |
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Direct Parent | Acetals |
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Alternative Parents | |
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Substituents | - Acetal
- 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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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 | Not Available | |
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Boiling Point | Not Available | |
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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 | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 74912 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 83036 |
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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 | HMDB32153 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 8 |
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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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Flavornet ID | Not Available |
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GoodScent ID | rw1408161 |
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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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alcoholic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| ethereal |
- 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.
| fermented |
- 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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