| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 02:51:57 UTC |
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| Update Date | 2016-10-28 10:02:18 UTC |
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| Accession Number | CHEM021022 |
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| Identification |
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| Common Name | Diethylhexyl syringylidenemalonate |
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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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| 1,3-Bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioic acid | Generator |
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| Chemical Formula | C28H44O7 |
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| Average Molecular Mass | 492.653 g/mol |
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| Monoisotopic Mass | 492.309 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 1,3-bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate |
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| Traditional Name | 1,3-bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate |
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| SMILES | CCCCC(CC)COC(=O)C(=CC1=CC(OC)=C(O)C(OC)=C1)C(=O)OCC(CC)CCCC |
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| InChI Identifier | InChI=1S/C28H44O7/c1-7-11-13-20(9-3)18-34-27(30)23(28(31)35-19-21(10-4)14-12-8-2)15-22-16-24(32-5)26(29)25(17-22)33-6/h15-17,20-21,29H,7-14,18-19H2,1-6H3 |
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| InChI Key | NSBAXYINVVKQQI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Cinnamic acids and derivatives |
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| Sub Class | Hydroxycinnamic acids and derivatives |
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| Direct Parent | Coumaric acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Cinnamic acid ester
- Coumaric acid or derivatives
- M-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Phenol
- Fatty acid ester
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | splash10-03dl-0903700000-c240f8d3dc57b9d6e844 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-4902100000-0ce2c06eecff81aa2d84 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08fr-9720100000-08e69ea79358f98f67aa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0205900000-3e6ad8734691f410b642 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-0339200000-a46b988c46ff7f886d2a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06xt-8974100000-a6b6d44f7e9f2ffb162e | 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 | 10163591 |
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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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