| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:22:45 UTC |
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| Update Date | 2016-11-09 01:18:05 UTC |
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| Accession Number | CHEM025407 |
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| Identification |
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| Common Name | 3-N-Butyl-4,5-dihydrophthalide |
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| Class | Small Molecule |
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| Description | 3-n-butyl-4,5-dihydrophthalide, also known as nbpa or sedanenolide, is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. 3-n-butyl-4,5-dihydrophthalide is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-n-butyl-4,5-dihydrophthalide is a herbal tasting compound found in dill, lovage, parsley, and wild celery, which makes 3-n-butyl-4,5-dihydrophthalide a potential biomarker for the consumption of these food products. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| NBPA | MeSH | | 3-N-Butyl-4,5-dihydrophthalide, (S)-isomer | MeSH | | Senkyunolide | MeSH | | Sedanenolide | MeSH | | Senkyunolide a | MeSH |
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| Chemical Formula | C12H16O2 |
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| Average Molecular Mass | 192.254 g/mol |
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| Monoisotopic Mass | 192.115 g/mol |
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| CAS Registry Number | 62006-39-7 |
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| IUPAC Name | 3-butyl-1,3,4,5-tetrahydro-2-benzofuran-1-one |
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| Traditional Name | 3-butyl-4,5-dihydro-3H-2-benzofuran-1-one |
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| SMILES | CCCCC1OC(=O)C2=C1CCC=C2 |
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| InChI Identifier | InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3 |
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| InChI Key | ZPIKVDODKLJKIN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isobenzofurans |
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| Sub Class | Not Available |
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| Direct Parent | Isobenzofurans |
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| Alternative Parents | |
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| Substituents | - Isobenzofuran
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9800000000-23619f15e65aaf35ec7b | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1900000000-a1158f039671b5997791 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000f-4900000000-b662d4b24ab550bdc49e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ktf-9200000000-4895b56617eb5732e535 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-c22a777084b86bdcc0ce | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-1900000000-7420f09891f2bf426f6c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004j-9700000000-45de4fd4ff3df8020719 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0258235 |
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| FooDB ID | FDB003895 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 151725 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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