4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone - ≥97% , CAS No.150019-57-1

CAS: 150019-57-1 Cat. No.: B181641 Formule: C₁₃H₁₄O₄ Poids moléculaire: 234.3

GRADE & PURITY ≥97%

Synonyms

MFCD09800394 | 4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexan-1-one | AS-36446 | Cyclohexanone, 4-(1,3-benzodioxol-5-yl)-4-hydroxy- | 4-Benzo[1 pound not3]dioxol-5-yl-4-hydroxycyclohexanone | 4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexan-1-one | 4-(1,3-b

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

MFCD09800394 | 4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexan-1-one | AS-36446 | Cyclohexanone, 4-(1,3-benzodioxol-5-yl)-4-hydroxy- | 4-Benzo[1 pound not3]dioxol-5-yl-4-hydroxycyclohexanone | 4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexan-1-one | 4-(1,3-b

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: C1CC(CCC1=O)(C2=CC3=C(C=C2)OCO3)O
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexan-1-one
• InChIKey: ISBCBGZLNXQEEF-UHFFFAOYSA-N
• INCHI: 1S/C13H14O4/c14-10-3-5-13(15,6-4-10)9-1-2-11-12(7-9)17-8-16-11/h1-2,7,15H,3-6,8H2
• Isomères SMILES: C1CC(CCC1=O)(C2=CC3=C(C=C2)OCO3)O
• Poids moléculaire: 234.3
• Reaxy-Rn: 9268623
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9268623&ln=

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 Tertiary alcohols Cyclic ketones Cyclic alcohols and derivatives Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Ketone - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - 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

Propriétés chimiques et physiques

• Poids moléculaire: 234.250 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 234.089 Da
• Monoisotopic Mass: 234.089 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 305.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 150019-57-1, the molecular formula is C13H14O4, and the molecular weight is 234.3 g/mol. InChIKey ISBCBGZLNXQEEF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.