4-(4-Methoxyphenyl)-3-buten-2-one - ≥98% , CAS No.943-88-4

CAS: 943-88-4 Cat. No.: M355501 Molecular Weight: 176.22 EC Number: 213-404-9

GRADE & PURITY ≥98%

Synonyms

4(p-Methoxyphenyl)-3-buten-2-on | NSC 7946 | Q27266778 | AKOS001326097 | 3-Buten-2-one, 4-(p-methoxyphenyl)-, trans- | UNII-79U9LYF10I | 1-(p-Methoxyphenyl)-1-buten-3-one | 2-08-00-00155 (Beilstein Handbook Reference) | 4'-Methoxybenzylideneacetone | 4-Me

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4(p-Methoxyphenyl)-3-buten-2-on | NSC 7946 | Q27266778 | AKOS001326097 | 3-Buten-2-one, 4-(p-methoxyphenyl)-, trans- | UNII-79U9LYF10I | 1-(p-Methoxyphenyl)-1-buten-3-one | 2-08-00-00155 (Beilstein Handbook Reference) | 4'-Methoxybenzylideneacetone | 4-Me

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760068
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760068
• Canonical Smiles: CC(=O)C=CC1=CC=C(C=C1)OC
• IUPAC Name: (E)-4-(4-methoxyphenyl)but-3-en-2-one
• InChIKey: WRRZKDVBPZBNJN-ONEGZZNKSA-N
• INCHI: 1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+
• Isomeric SMILES: CC(=O)/C=C/C1=CC=C(C=C1)OC
• WGK Germany: 3
• Molecular Weight: 176.22
• Reaxy-Rn: 1525535
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1525535&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Styrene - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Enone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Ether - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Associated Targets(Human)

K562 (73714 Activities)

Explore this target

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

Associated Targets(non-human)

Escherichia coli (133304 Activities)

Explore this target

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

Plutella xylostella (1838 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): ~319.8° C at 760 mmHg (Predicted)
• Melt Point(°C): 72-74° C
• Molecular Weight: 176.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 176.084 Da
• Monoisotopic Mass: 176.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1