Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:46:33 UTC |
---|
Update Date | 2022-03-07 02:53:10 UTC |
---|
HMDB ID | HMDB0031925 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran |
---|
Description | 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran, also known as 1-(5-hydroxy-2-benzofuranyl)-5-methyl-4-hexen-1-one, belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran. |
---|
Structure | CC(C)=CCCC(=O)C1=CC2=CC(O)=CC=C2O1 InChI=1S/C15H16O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,16H,3,5H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
1-(5-Hydroxy-2-benzofuranyl)-5-methyl-4-hexen-1-one | HMDB |
|
---|
Chemical Formula | C15H16O3 |
---|
Average Molecular Weight | 244.2857 |
---|
Monoisotopic Molecular Weight | 244.109944378 |
---|
IUPAC Name | 1-(5-hydroxy-1-benzofuran-2-yl)-5-methylhex-4-en-1-one |
---|
Traditional Name | 1-(5-hydroxy-1-benzofuran-2-yl)-5-methylhex-4-en-1-one |
---|
CAS Registry Number | 197971-78-1 |
---|
SMILES | CC(C)=CCCC(=O)C1=CC2=CC(O)=CC=C2O1 |
---|
InChI Identifier | InChI=1S/C15H16O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,16H,3,5H2,1-2H3 |
---|
InChI Key | LQWRIKCEOOIFSI-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzofurans |
---|
Sub Class | Not Available |
---|
Direct Parent | Benzofurans |
---|
Alternative Parents | |
---|
Substituents | - Benzofuran
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Heteroaromatic compound
- Furan
- Ketone
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 56 - 57 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-5920000000-06ec994293d1b912846d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran GC-MS (1 TMS) - 70eV, Positive | splash10-001i-6291000000-210b7d4e1857b0062e78 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 10V, Positive-QTOF | splash10-0002-0090000000-c30daf7503c4e6c59177 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 20V, Positive-QTOF | splash10-00ls-9360000000-be97a689021180b173e5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 40V, Positive-QTOF | splash10-00xu-9400000000-2338271ee3ffad166885 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 10V, Negative-QTOF | splash10-0006-0190000000-b538ad69222bf07d0085 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 20V, Negative-QTOF | splash10-0006-0690000000-034c02803c75730c8d9e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 40V, Negative-QTOF | splash10-0a5c-3910000000-70dd7f9a631b9733b916 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 10V, Negative-QTOF | splash10-001l-0950000000-240dae9ae4c465fc62d2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 20V, Negative-QTOF | splash10-001l-0950000000-5adddec053d2047a9133 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 40V, Negative-QTOF | splash10-0536-6900000000-27453379b45ebf84ef2e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 10V, Positive-QTOF | splash10-0002-1290000000-f070bfd7fff15a2db5f6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 20V, Positive-QTOF | splash10-0006-2590000000-e4665be267cb84a98d25 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran 40V, Positive-QTOF | splash10-0aor-8900000000-288c20fc06cd39280b0a | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|