Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)- (CHEM011795)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2016-05-19 03:44:52 UTC | ||||||||
| Update Date | 2026-08-18 13:45:37 UTC | ||||||||
| Accession Number | CHEM011795 | ||||||||
| Identification | |||||||||
| Common Name | Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)- | ||||||||
| Class | Small Molecule | ||||||||
| Description | Propanoic acid, 2-(1,1-dimethylpropoxy)-, propyl ester, (2S)- belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C11H22O3 and an average molecular weight of 202.29 g/mol. It is utilized industrially as a fragrance. Regarding its environmental presence, it has been recorded in drinking water and water supply, with oral exposure identified as a recorded route of exposure. | ||||||||
| Contaminant Sources |
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| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C11H22O3 | ||||||||
| Average Molecular Mass | 202.290 g/mol | ||||||||
| Monoisotopic Mass | 202.157 g/mol | ||||||||
| CAS Registry Number | 319002-92-1 | ||||||||
| IUPAC Name | propyl (2S)-2-(2-methylbutan-2-yloxy)propanoate | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | Not Available | ||||||||
| InChI Identifier | InChI=1S/C11H22O3/c1-6-8-13-10(12)9(3)14-11(4,5)7-2/h9H,6-8H2,1-5H3/t9-/m0/s1 | ||||||||
| InChI Key | KPUAQAYQMYWKBV-VIFPVBQESA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Description | belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). | ||||||||
| Kingdom | Organic compounds | ||||||||
| Super Class | Organic acids and derivatives | ||||||||
| Class | Carboxylic acids and derivatives | ||||||||
| Sub Class | Carboxylic acid derivatives | ||||||||
| Direct Parent | Carboxylic acid esters | ||||||||
| Alternative Parents | |||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||
| External Descriptors | Not Available | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra | Not Available | ||||||||
| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
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| External Links | |||||||||
| DrugBank ID | Not Available | ||||||||
| HMDB ID | Not Available | ||||||||
| FooDB ID | Not Available | ||||||||
| Phenol Explorer ID | Not Available | ||||||||
| KNApSAcK ID | Not Available | ||||||||
| BiGG ID | Not Available | ||||||||
| BioCyc ID | Not Available | ||||||||
| METLIN ID | Not Available | ||||||||
| PDB ID | Not Available | ||||||||
| Wikipedia Link | Not Available | ||||||||
| Chemspider ID | Not Available | ||||||||
| ChEBI ID | Not Available | ||||||||
| PubChem Compound ID | 16063805 | ||||||||
| Kegg Compound ID | Not Available | ||||||||
| YMDB ID | Not Available | ||||||||
| ECMDB ID | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
