Piperonylacetone - ≥98%(GC) , CAS No.55418-52-5

CAS: 55418-52-5 Cat. No.: P160521 Formula: C₁₁H₁₂O₃ Molecular Weight: 192.21 EC Number: 259-630-1 PubChem CID: 62098

GRADE & PURITY ≥98%(GC)

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

Room temperature

Shipped In

Normal

Specifications

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

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

488183550

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183550

Canonical Smiles

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

Isomeric SMILES

CC(=O)CCC1=CC2=C(C=C1)OCO2

PubChem CID

62098

Molecular Weight

192.21

Reaxy-Rn

169843

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Solubility in Methanol almost transparency
• Boil Point(°C): 165°C/12mmHg
• Melt Point(°C): 50.0-54.0°C
• Molecular Weight: 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