Piperonylacetone - 10mM in DMSO , CAS No.55418-52-5

CAS: 55418-52-5 Cat. No.: P424717 Fórmula: C₁₁H₁₂O₃ Peso molecular: 192.21 Número CE: 259-630-1 PubChem CID: 62098

GRADE & PURITY 10mM in DMSO

Synonyms

EN300-01368 | 3,4-Methylenedioxybenzylacetone | 4-[3,4-(methylenedioxy) phenyl]butan-2-one | AKOS001021134 | MFCD00016910 | 2-Butanone, 4-[1,3-benzodioxol-5-yl]- | 2-Butanone,3-benzodioxol-5-yl)- | AS-15349 | EINECS 259-630-1 | HY-W027872 | 4-(1,3-Benzodi

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

EN300-01368 | 3,4-Methylenedioxybenzylacetone | 4-[3,4-(methylenedioxy) phenyl]butan-2-one | AKOS001021134 | MFCD00016910 | 2-Butanone, 4-[1,3-benzodioxol-5-yl]- | 2-Butanone,3-benzodioxol-5-yl)- | AS-15349 | EINECS 259-630-1 | HY-W027872 | 4-(1,3-Benzodi

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

• Sorrisos canónicos: CC(=O)CCC1=CC2=C(C=C1)OCO2
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)butan-2-one
• InChIKey: TZJLGGWGVLADDN-UHFFFAOYSA-N
• INCHI: 1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3
• SMILES isoméricas: CC(=O)CCC1=CC2=C(C=C1)OCO2
• PubChem CID: 62098
• Peso molecular: 192.21
• Reaxy-Rn: 169843

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Ketones Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Ketone - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

Propriedades químicas e físicas

• Ponto de ebulição (°C): 165°C/12mmHg
• Ponto de fusão (°C): 50.0-54.0°C
• Peso molecular: 192.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 192.079 Da
• Monoisotopic Mass: 192.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• 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