| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 03:19:33 UTC |
|---|
| Update Date | 2016-11-09 01:14:10 UTC |
|---|
| Accession Number | CHEM010271 |
|---|
| Identification |
|---|
| Common Name | Propanedioic acid, 2-[(4-methoxyphenyl)methylene]-, 1,3-bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioic acid | Generator |
|
|---|
| Chemical Formula | C31H48N2O5 |
|---|
| Average Molecular Mass | 528.734 g/mol |
|---|
| Monoisotopic Mass | 528.356 g/mol |
|---|
| CAS Registry Number | 147783-69-5 |
|---|
| IUPAC Name | bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate |
|---|
| Traditional Name | bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(4-methoxyphenyl)methylidene]propanedioate |
|---|
| SMILES | COC1=CC=C(C=C(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C=C1 |
|---|
| InChI Identifier | InChI=1S/C31H48N2O5/c1-28(2)17-23(18-29(3,4)32(28)9)37-26(34)25(16-21-12-14-22(36-11)15-13-21)27(35)38-24-19-30(5,6)33(10)31(7,8)20-24/h12-16,23-24H,17-20H2,1-11H3 |
|---|
| InChI Key | CMXLJKWFEJEFJE-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Cinnamic acids and derivatives |
|---|
| Sub Class | Cinnamic acid esters |
|---|
| Direct Parent | Cinnamic acid esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - Cinnamic acid ester
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Fatty acid ester
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Piperidine
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary amine
- Tertiary aliphatic amine
- Ether
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Amine
- Carbonyl group
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic 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 | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0403190000-a007e211522518c27e73 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zmi-1901310000-fe9b4f7405137dc77491 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0080-9600000000-c7d7a94fa2c0030c9a5a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0202090000-c012f81723a63bafd516 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ai-0509120000-0a7a7a32e683cc88ecef | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-1902000000-d4c23fd91c546fa2895f | Spectrum |
|
|---|
| 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 |
|---|
| Not Available |
|---|
| 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 | 164473 |
|---|
| 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 |
|---|
