Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-09 20:38:08 UTC |
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Update Date | 2019-07-23 07:17:28 UTC |
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HMDB ID | HMDB0061935 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester |
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Description | 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3 |
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Synonyms | Value | Source |
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3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoate ethyl ester | Generator |
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Chemical Formula | C16H24O3 |
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Average Molecular Weight | 264.36 |
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Monoisotopic Molecular Weight | 264.172544634 |
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IUPAC Name | methyl 3,5-di-tert-butyl-4-hydroxybenzoate |
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Traditional Name | methyl 3,5-di-tert-butyl-4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C |
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InChI Identifier | InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3 |
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InChI Key | UPVYFJALDJUSOV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. |
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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 | p-Hydroxybenzoic acid alkyl esters |
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Alternative Parents | |
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Substituents | - P-hydroxybenzoic acid alkyl ester
- Phenylpropane
- Benzoyl
- Phenol
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester GC-MS (Non-derivatized) - 70eV, Positive | splash10-0532-1190000000-d1736f74f22b8fa14711 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester GC-MS (1 TMS) - 70eV, Positive | splash10-00di-5097000000-fed564e42978a8df3120 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 10V, Positive-QTOF | splash10-014i-0090000000-32443fec25a4e9e303ac | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 20V, Positive-QTOF | splash10-0aor-1090000000-d7b6d7ea68427e128ded | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 40V, Positive-QTOF | splash10-056r-3890000000-b53f5ddeba7c03bda0e3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 10V, Negative-QTOF | splash10-03di-0090000000-3aeaca9d2da313c85b32 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 20V, Negative-QTOF | splash10-03di-0090000000-2ed9949b1b26cfe7cfe2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 40V, Negative-QTOF | splash10-0a6s-0790000000-ee001be883efa3bac7a0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 10V, Negative-QTOF | splash10-03di-0090000000-cd8063a9904532eaae1b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 20V, Negative-QTOF | splash10-0bt9-0090000000-b4cb6a59d46981229511 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 40V, Negative-QTOF | splash10-00m1-2590000000-eb251f1f4b2a37f1c5a4 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 10V, Positive-QTOF | splash10-014i-0190000000-c8959a80afbf2ef5b594 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 20V, Positive-QTOF | splash10-066r-0390000000-7f5333c3d52b2b052545 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester 40V, Positive-QTOF | splash10-0a4j-3920000000-36448ce9f43bf1ca368d | 2021-09-25 | Wishart Lab | View Spectrum |
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