3,3′-Dimethoxybenzil - ≥98% , CAS No.40101-17-5

CAS: 40101-17-5 Cat. No.: M134149 Formule: CH₃OC₆H₄COCOC₆H₄OCH₃ Poids moléculaire: 270.28 Numéro CE: 254-793-5

GRADE & PURITY ≥98%

Synonyms

EINECS 254-793-5 | D78178 | MFCD00038221 | AKOS015913731 | Ethanedione, bis(3-methoxyphenyl)- | 1,2-bis(3-methoxyphenyl)-1,2-ethandione | bis(3-methoxyphenyl)ethane-1,2-dione | 1,2-Bis-(3-methoxy-phenyl)-ethan-1,2-dione | 3,3'-dimethoxy benzil | Bis(3-met

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

EINECS 254-793-5 | D78178 | MFCD00038221 | AKOS015913731 | Ethanedione, bis(3-methoxyphenyl)- | 1,2-bis(3-methoxyphenyl)-1,2-ethandione | bis(3-methoxyphenyl)ethane-1,2-dione | 1,2-Bis-(3-methoxy-phenyl)-ethan-1,2-dione | 3,3'-dimethoxy benzil | Bis(3-met

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504756932
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756932
• Sourires canoniques: COC1=CC=CC(=C1)C(=O)C(=O)C2=CC(=CC=C2)OC
• IUPAC Name: 1,2-bis(3-methoxyphenyl)ethane-1,2-dione
• InChIKey: PJGXOGKIVAJFTE-UHFFFAOYSA-N
• INCHI: 1S/C16H14O4/c1-19-13-7-3-5-11(9-13)15(17)16(18)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3
• Isomères SMILES: COC1=CC=CC(=C1)C(=O)C(=O)C2=CC(=CC=C2)OC
• WGK Allemagne: 3
• Poids moléculaire: 270.28
• Reaxy-Rn: 2382124
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2382124&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl ketones Anisoles Alkyl aryl ethers Alpha-diketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Anisole - Benzoyl - Phenol ether - Phenoxy compound - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Alpha-diketone - Ketone - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Cibles associées (humaines)

CES2 Tchem Cocaine esterase (1 Activities)

Discover Target: CES2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 270.280 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 270.089 Da
• Monoisotopic Mass: 270.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 318.000
• 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 ≥98% 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 40101-17-5, the molecular formula is C16H14O4, and the molecular weight is 270.28 g/mol. InChIKey PJGXOGKIVAJFTE-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.