| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:32:01 UTC |
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| Update Date | 2016-11-09 01:14:19 UTC |
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| Accession Number | CHEM011050 |
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| Identification |
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| Common Name | Benzenepropanamide, N,N'-1,6-hexanediylbis[3,5-bis(1,1-dimethylethyl)-4-hydroxy- |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
- 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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| 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)-N-(6-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-hydroxypropylidene]amino}hexyl)propanimidate | Generator |
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| Chemical Formula | C40H64N2O4 |
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| Average Molecular Mass | 636.962 g/mol |
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| Monoisotopic Mass | 636.487 g/mol |
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| CAS Registry Number | 23128-74-7 |
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| IUPAC Name | 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-(6-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-hydroxypropylidene]amino}hexyl)propanimidic acid |
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| Traditional Name | 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-(6-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-hydroxypropylidene]amino}hexyl)propanimidic acid |
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| SMILES | CC(C)(C)C1=CC(CCC(O)=NCCCCCCN=C(O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C |
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| InChI Identifier | InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44) |
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| InChI Key | OKOBUGCCXMIKDM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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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 | Phenylpropanes |
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| Direct Parent | Phenylpropanes |
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| Alternative Parents | |
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| Substituents | - Phenylpropane
- Phenol
- Fatty amide
- Fatty acyl
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen 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 | splash10-004r-0229005000-004b0144d55e3e4b53cb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-1947000000-2fc25d2873055db70b58 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03ea-4791000000-7fa29aaadb4b2a0b55f0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0021009000-5c1e6631cc57f45e6964 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004r-0094107000-de396a145d248cd84099 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002f-7290000000-cb354d4edee50d709bae | 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 | 90004 |
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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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