| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:17:51 UTC |
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| Update Date | 2016-11-09 01:14:51 UTC |
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| Accession Number | CHEM013756 |
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| Identification |
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| Common Name | 1,3-Pentanediol, 2,2,4-trimethyl-, dibenzoate |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- ToxCast & Tox21 Chemicals
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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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| 1-(Benzoyloxy)-2,2,4-trimethylpentan-3-yl benzoic acid | Generator | | 2,2,4-Trimethylpentane-1,3-diyl dibenzoic acid | Generator |
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| Chemical Formula | C22H26O4 |
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| Average Molecular Mass | 354.446 g/mol |
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| Monoisotopic Mass | 354.183 g/mol |
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| CAS Registry Number | 68052-23-3 |
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| IUPAC Name | 1-(benzoyloxy)-2,2,4-trimethylpentan-3-yl benzoate |
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| Traditional Name | 1-(benzoyloxy)-2,2,4-trimethylpentan-3-yl benzoate |
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| SMILES | CC(C)C(OC(=O)C1=CC=CC=C1)C(C)(C)COC(=O)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C22H26O4/c1-16(2)19(26-21(24)18-13-9-6-10-14-18)22(3,4)15-25-20(23)17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3 |
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| InChI Key | FTSXVYQZLNPTCM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Benzoic acid esters |
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| Alternative Parents | |
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| Substituents | - Benzoate ester
- Benzoyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | splash10-0a59-0589000000-c476bc55b9d8f121bcfe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a59-1981000000-10bd7ec1595f3f26e293 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-2900000000-13fa7ec4f5b32d0c67d5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0229000000-418e5b753f9d2f59c873 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0umi-3934000000-34052fab0c33117fdc35 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fb9-5920000000-d807f1ced6457cefce7a | 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 | 107080 |
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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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