| 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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