1-cyclobutylpropan-2-one - ≥97% , CAS No.13027-76-4

CAS: 13027-76-4 Cat. No.: C628157 Fórmula: C₇H₁₂O Peso molecular: 112.17 Número EC: 856-402-9 PubChem CID: 12544790

GRADE & PURITY ≥97%

Synonyms

1-cyclobutylpropan-2-one | Z1263592386 | MFCD21240488 | 1-Cyclobutyl-2-propanone | DSZACMSTKNWDET-UHFFFAOYSA-N | AKOS014797476 | Cyclobutylaceton | D79207 | BS-42726 | 2-Propanone, 1-cyclobutyl- | EN300-106081 | SY139852 | DTXSID10502000 | SCHEMBL1396131

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-cyclobutylpropan-2-one | Z1263592386 | MFCD21240488 | 1-Cyclobutyl-2-propanone | DSZACMSTKNWDET-UHFFFAOYSA-N | AKOS014797476 | Cyclobutylaceton | D79207 | BS-42726 | 2-Propanone, 1-cyclobutyl- | EN300-106081 | SY139852 | DTXSID10502000 | SCHEMBL1396131

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Sonrisas canónicas

CC(=O)CC1CCC1

IUPAC Name

1-cyclobutylpropan-2-one

InChIKey

DSZACMSTKNWDET-UHFFFAOYSA-N

INCHI

1S/C7H12O/c1-6(8)5-7-3-2-4-7/h7H,2-5H2,1H3

Isómeros SMILES

CC(=O)CC1CCC1

CAS alternativo

13027-76-4

PubChem CID

12544790

Peso molecular

112.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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: 112.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 92.600
• 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