| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:50:40 UTC |
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| Update Date | 2016-11-09 01:14:31 UTC |
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| Accession Number | CHEM012161 |
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| Identification |
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| Common Name | Phosphonous acid, [1,1'-biphenyl]-4,4'-diylbis-, tetrakis[2,4-bis(1,1-dimethylethyl)phenyl] ester |
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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 | Not Available |
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| Chemical Formula | C68H92O4P2 |
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| Average Molecular Mass | 1035.428 g/mol |
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| Monoisotopic Mass | 1034.647 g/mol |
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| CAS Registry Number | 38613-77-3 |
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| IUPAC Name | bis(2,4-di-tert-butylphenyl) {4'-[bis(2,4-di-tert-butylphenoxy)phosphanyl]-[1,1'-biphenyl]-4-yl}phosphonite |
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| Traditional Name | bis(2,4-di-tert-butylphenyl) 4'-[bis(2,4-di-tert-butylphenoxy)phosphanyl]-[1,1'-biphenyl]-4-ylphosphonite |
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| SMILES | CC(C)(C)C1=CC(=C(OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)C2=CC=C(C=C2)C2=CC=C(C=C2)P(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C |
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| InChI Identifier | InChI=1S/C68H92O4P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)69-73(70-58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)51-33-25-45(26-34-51)46-27-35-52(36-28-46)74(71-59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)72-60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3 |
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| InChI Key | BEIOEBMXPVYLRY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
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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 | Biphenyls and derivatives |
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| Direct Parent | Biphenyls and derivatives |
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| Alternative Parents | |
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| Substituents | - Biphenyl
- Phenylpropane
- Phenoxy compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organophosphorus compound
- 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 | splash10-000i-9000000001-22563f1fef5dbd4810a3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002r-9000000005-42e04f2554948028d0cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9200010000-ff12eb1819499ba82588 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-9000000000-8581be1f92200f42b868 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000001-8fd75fe357f3ad982f76 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-017i-8100030019-d7e89ae2d494fe3d7254 | 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 | 93207 |
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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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