Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:14:34 UTC |
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Update Date | 2022-03-07 02:55:59 UTC |
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HMDB ID | HMDB0038894 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isoamyl p-anisate |
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Description | Isoamyl p-anisate belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on Isoamyl p-anisate. |
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Structure | COC1=CC=C(C=C1)C(=O)OCCC(C)C InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3 |
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Synonyms | Value | Source |
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Isoamyl p-anisic acid | Generator | 4-Methoxybenzoic acid, 3-methylbutyl ester | HMDB | Isopentyl P-anisate | HMDB | P-Anisic acid, isopentyl ester | HMDB | 3-Methylbutyl 4-methoxybenzoic acid | Generator |
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Chemical Formula | C13H18O3 |
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Average Molecular Weight | 222.2802 |
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Monoisotopic Molecular Weight | 222.125594442 |
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IUPAC Name | 3-methylbutyl 4-methoxybenzoate |
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Traditional Name | 3-methylbutyl 4-methoxybenzoate |
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CAS Registry Number | 27739-29-3 |
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SMILES | COC1=CC=C(C=C1)C(=O)OCCC(C)C |
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InChI Identifier | InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3 |
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InChI Key | FVMBSMBXEVMMGH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy 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-methoxybenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - P-methoxybenzoic acid or derivatives
- Benzoate ester
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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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 IndicesUnderivatized |
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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 - Isoamyl p-anisate GC-MS (Non-derivatized) - 70eV, Positive | splash10-052o-9600000000-c0a9fe92002dfd82d22f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoamyl p-anisate 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 - Isoamyl p-anisate 10V, Positive-QTOF | splash10-00di-3190000000-f4edac9aafa104822633 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 20V, Positive-QTOF | splash10-00di-9220000000-08330190bcca5b34ed62 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 40V, Positive-QTOF | splash10-0ab9-9200000000-a484f4c22d17d030ec4b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 10V, Negative-QTOF | splash10-00di-1290000000-5ba2e61fbbc607bf7f9a | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 20V, Negative-QTOF | splash10-0zmi-1920000000-cfbc77ef1df7b6fdd660 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 40V, Negative-QTOF | splash10-0a4i-5900000000-a974e51dee3191e7ac52 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 10V, Negative-QTOF | splash10-00di-0190000000-4b5065537ad7b2c32f54 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 20V, Negative-QTOF | splash10-0a4i-0910000000-e78de9da09d4758e2853 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 40V, Negative-QTOF | splash10-0a4i-4900000000-e07aad9b4daca2d045ac | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 10V, Positive-QTOF | splash10-00di-1790000000-ea0a69817502f73114fe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 20V, Positive-QTOF | splash10-052r-3900000000-161237be7364015e7795 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 40V, Positive-QTOF | splash10-0a4u-8900000000-60020db2e23300955905 | 2021-09-22 | Wishart Lab | View Spectrum |
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