| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 23:13:40 UTC |
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| Update Date | 2016-11-09 01:18:20 UTC |
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| Accession Number | CHEM026773 |
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| Identification |
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| Common Name | 1-Isobutanol |
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| Class | Small Molecule |
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| Description | Constituent of Moringa oleifera (horseradish tree). 1-Isobutanol is found in fats and oils, herbs and spices, and green vegetables. |
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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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| N-[(4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidate | Generator |
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| Chemical Formula | C21H27NO10 |
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| Average Molecular Mass | 453.440 g/mol |
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| Monoisotopic Mass | 453.163 g/mol |
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| CAS Registry Number | 163812-18-8 |
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| IUPAC Name | 4,5-bis(acetyloxy)-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate |
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| Traditional Name | 4,5-bis(acetyloxy)-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate |
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| SMILES | COC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C=C1 |
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| InChI Identifier | InChI=1S/C21H27NO10/c1-11-17(29-12(2)23)18(30-13(3)24)19(31-14(4)25)20(28-11)32-16-8-6-15(7-9-16)10-22-21(26)27-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,26) |
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| InChI Key | LCQPFOZNYVLABG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Phenolic glycosides |
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| Alternative Parents | |
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| Substituents | - Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Tricarboxylic acid or derivatives
- Phenol ether
- Phenoxy compound
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Methylcarbamate
- Carbamic acid ester
- Carboxylic acid ester
- Carbonic acid derivative
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Organic nitrogen compound
- Carbonyl group
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | splash10-0006-2319100000-0a57dbe0e0ba72310f6a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gx3-0908500000-7aad491f0f6efa168d96 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gx0-0902000000-d04ee97b7de7b8bc566f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00e9-0912000000-7738083734b38292e280 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-022c-7405900000-a29eefbc02eaf3b8384e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-059x-9424100000-152f7ee7f8c0abf20cb4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9600000000-eaa6b2b4c64766b9e22c | 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 | HMDB0031948 |
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| FooDB ID | FDB008639 |
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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 | Isobutanol |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 131751222 |
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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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