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

CAS: 55418-52-5 Cat. No.: P424717 분자식: C₁₁H₁₂O₃ 분자량: 192.21 EC 번호: 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

동의어

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

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: CC(=O)CCC1=CC2=C(C=C1)OCO2
• PubChem CID: 62098
• 분자량: 192.21
• Reaxy-Rn: 169843

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 끓는점(°C): 165°C/12mmHg
• 녹는점(°C): 50.0-54.0°C
• 분자량: 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