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Basic Description
| Synonyms | 3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid butyl ester | BUTOPYRONOXYL [MI] | Butyl mesityl oxide | BBL027596 | Butyl 2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylate | D89678 | EINECS 208-535-3 | n-Butyl ester of 3,4-dihydro-2,2-dimet |
|---|---|
| Specifications & Purity | ≥95%(HPLC) |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Pyrans
- Subclass Pyranones and derivatives
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Class
Pyrans
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Superclass
Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrans |
| Subclass | Pyranones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dihydropyranones |
| Alternative Parents | Vinylogous esters Enoate esters Cyclic ketones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dihydropyranone - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Carboxylic acid ester - Ketone - Cyclic ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. |
| External Descriptors | Insect repellents |
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Names and Identifiers
| IUPAC Name | butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate |
|---|---|
| INCHI | InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3 |
| InChIKey | OKIJSNGRQAOIGZ-UHFFFAOYSA-N |
| Smiles | CCCCOC(=O)C1=CC(=O)CC(O1)(C)C |
| Isomeric SMILES | CCCCOC(=O)C1=CC(=O)CC(O1)(C)C |
| Molecular Weight | 226.27 |
| Reaxy-Rn | 160461 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=160461&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Flash Point(°F) | 157°C(lit.) |
|---|---|
| Flash Point(°C) | 157°C(lit.) |
| Molecular Weight | 226.270 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 226.121 Da |
| Monoisotopic Mass | 226.121 Da |
| Topological Polar Surface Area | 52.600 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 315.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
Reviews
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