RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0136671 | |
|---|---|---|
| RefMet name | 2,6-Di-tert-butyl-4-methylphenol | |
| Systematic name | 2,6-di-tert-butyl-4-methylphenol | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 220.182715 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
| Formula | C15H24O | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 46222 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 | |
| InChIKey | NLZUEZXRPGMBCV-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Benzenoids | |
| Main Class | Benzenes | |
| Sub Class | Phenylpropanes | |
| Distribution of 2,6-Di-tert-butyl-4-methylphenol in NMDR studies | ||
| Species | Plot Species distribution | |
| Sample source | Plot Sample source(tissue) distribution | |
| Platform | Platform (MS/NMR) used for detection | |
| Chromatography | Chromatography methods used for detection | |
| Studies | NMDR Studies reporting 2,6-Di-tert-butyl-4-methylphenol | |
| External Links | ||
| Pubchem CID | 31404 | |
| ChEBI ID | 34247 | |
| KEGG ID | C14693 | |
| HMDB ID | HMDB0033826 | |
| Chemspider ID | 13835296 | |
| EPA CompTox | DTXCID20216 | |
| Spectral data for 2,6-Di-tert-butyl-4-methylphenol standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
