(R)-2-tert-Butyl-6-methyl-1,3-dioxin-4-one - puriss., ≥99%(HPLC), sum of enantiomers , CAS No.107289-20-3

CAS: 107289-20-3 Cat. No.: R475693 Peso molecular: 170.21 PubChem CID: 13617605

GRADE & PURITY puriss., ≥99%(HPLC), sum of enantiomers

Synonyms

2-tert-Butyl-6-methyl-4H-1,3-dioxin-4-one # | (2R)-2-tert-Butyl-6-methyl-2H,4H-1,3-dioxin-4-one | HWPXDBBVCANLFT-MRVPVSSYSA-N | AKOS015913615 | (R)-2-tert-butyl-6-methyl-4H-1,3-dioxin-4-one | SCHEMBL10718682 | DTXSID70545135 | (R)-2-tert-Butyl-6-methyl-1,

Storage

Room temperature

Descripción general

Reagent of the Year 1987

Specifications

Sinónimos

2-tert-Butyl-6-methyl-4H-1, 3-dioxin-4-one # | (2R)-2-tert-Butyl-6-methyl-2H, 4H-1, 3-dioxin-4-one | HWPXDBBVCANLFT-MRVPVSSYSA-N | AKOS015913615 | (R)-2-tert-butyl-6-methyl-4H-1, 3-dioxin-4-one | SCHEMBL10718682 | DTXSID70545135 | (R)-2-tert-Butyl-6-methyl-1,

Especificaciones y pureza

puriss., ≥99%(HPLC), sum of enantiomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

puriss.

Pureza

≥99%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=O)OC(O1)C(C)(C)C
• IUPAC Name: (2R)-2-tert-butyl-6-methyl-1,3-dioxin-4-one
• InChIKey: HWPXDBBVCANLFT-MRVPVSSYSA-N
• INCHI: 1S/C9H14O3/c1-6-5-7(10)12-8(11-6)9(2,3)4/h5,8H,1-4H3/t8-/m1/s1
• Isómeros SMILES: CC1=CC(=O)O[C@@H](O1)C(C)(C)C
• WGK Alemania: 3
• PubChem CID: 13617605
• Peso molecular: 170.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Vinylogous esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Vinylogous esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous esters
• Alternative Parents: Enoate esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as vinylogous esters. These are organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 170.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 170.094 Da
• Monoisotopic Mass: 170.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 222.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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