| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:32:09 UTC |
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| Update Date | 2016-11-09 01:23:12 UTC |
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| Accession Number | CHEM044745 |
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| Identification |
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| Common Name | 4-(2,4,4-trimethylpentylcarbonyloxy)benzenesulfonic acid |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 3,5,5-Trimethylhexanoyloxybenzene sulfonic acid | Generator | | 3,5,5-Trimethylhexanoyloxybenzene sulphonate | Generator | | 3,5,5-Trimethylhexanoyloxybenzene sulphonic acid | Generator | | 3,5,5-THBS | MeSH |
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| Chemical Formula | C15H22O5S |
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| Average Molecular Mass | 314.400 g/mol |
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| Monoisotopic Mass | 314.119 g/mol |
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| CAS Registry Number | 102568-17-2 |
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| IUPAC Name | 4-[(3,5,5-trimethylhexanoyl)oxy]benzene-1-sulfonic acid |
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| Traditional Name | 4-[(3,5,5-trimethylhexanoyl)oxy]benzenesulfonic acid |
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| SMILES | CC(CC(=O)OC1=CC=C(C=C1)S(O)(=O)=O)CC(C)(C)C |
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| InChI Identifier | InChI=1S/C15H22O5S/c1-11(10-15(2,3)4)9-14(16)20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19) |
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| InChI Key | YIMYUGFRPUNGOM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenol esters |
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| Sub Class | Not Available |
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| Direct Parent | Phenol esters |
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| Alternative Parents | |
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| Substituents | - Benzenesulfonate
- Phenol ester
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Phenoxy compound
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Sulfonyl
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organosulfur compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-2936000000-23f38bdbc7369cbb1676 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6s-5910000000-0c19c852eb07d610aac0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-9200000000-da5a56bfc27324a3e249 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0609000000-cfc162664502e3f19b1a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0229-1901000000-ed4db644bb27568482e5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-7900000000-4a2bfd0cbbc63b433e42 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 128113 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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