Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:23:56 UTC |
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Update Date | 2021-09-26 22:53:43 UTC |
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HMDB ID | HMDB0245315 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Sec-Butylphenol |
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Description | 2-Sec-Butylphenol, also known as 2-(butan-2-yl)phenol, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a small amount of articles have been published on 2-Sec-Butylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-sec-butylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Sec-Butylphenol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 |
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Synonyms | Value | Source |
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2-(1-Methylpropyl)phenol | ChEBI | 2-(2-Butyl)phenol | ChEBI | 2-(Butan-2-yl)phenol | ChEBI | O-Sec-butylphenol | ChEBI | Ortho-sec-butylphenol | HMDB | 2-Sec-butylphenol | MeSH |
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Chemical Formula | C10H14O |
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Average Molecular Weight | 150.221 |
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Monoisotopic Molecular Weight | 150.104465071 |
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IUPAC Name | 2-(butan-2-yl)phenol |
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Traditional Name | 2-sec-butylphenol |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1=CC=CC=C1O |
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InChI Identifier | InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 |
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InChI Key | NGFPWHGISWUQOI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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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 | Phenylpropanes |
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Direct Parent | Phenylpropanes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 IndicesUnderivatized |
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Spectra |
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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 - 2-Sec-Butylphenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-2900000000-384ae969a6df82acda0e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Sec-Butylphenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Sec-Butylphenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Sec-Butylphenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 2-Sec-Butylphenol 10V, Positive-QTOF | splash10-0udi-1900000000-155be90eb154566950a4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 20V, Positive-QTOF | splash10-0udi-7900000000-d6f428c9da08bdcfcbd2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 40V, Positive-QTOF | splash10-0a4i-9100000000-fa9f78d793ad365ebd41 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 10V, Negative-QTOF | splash10-0002-0900000000-d6384ca7c9a26883401c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 20V, Negative-QTOF | splash10-0002-0900000000-2bff79d5213266a6ef15 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 40V, Negative-QTOF | splash10-000y-7900000000-641e657b2070ffc6f39b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 10V, Positive-QTOF | splash10-0002-9300000000-905a32a1c9a62d78266f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 20V, Positive-QTOF | splash10-0a7i-9300000000-0b099362c8c4948c5f34 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 40V, Positive-QTOF | splash10-014i-9100000000-d43ddafe485cf806c113 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 10V, Negative-QTOF | splash10-0002-0900000000-22917433edc8ad9dbc2e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 20V, Negative-QTOF | splash10-0002-0900000000-5d61eb24bbab8653dc14 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Sec-Butylphenol 40V, Negative-QTOF | splash10-00kf-9300000000-589b54e117f85c091315 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 6718 |
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KEGG Compound ID | C14138 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 6984 |
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PDB ID | Not Available |
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ChEBI ID | 34303 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1180811 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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