Butyrophenone - ≥99% , CAS No.495-40-9

CAS: 495-40-9 Cat. No.: B100860 Formula: C₁₀H₁₂O Molecular Weight: 148.2 Beilstein Registry Number: 508305 EC Number: 207-799-7

GRADE & PURITY ≥99%

Synonyms

Q421344 | Phenyl propyl ketone | A827738 | NCGC00256194-01 | F0001-1286 | NSC8463NSC 8463 | 1-Butanone, 1-phenyl- | NSC 8463 | propylphenylketone | 1-Phenyl-1-butanone | BBL027757 | UNII-186I11WB5B | BUTYROPHENONE | STL373490 | 3-methylpropiophenone | SY0

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Q421344 | Phenyl propyl ketone | A827738 | NCGC00256194-01 | F0001-1286 | NSC8463NSC 8463 | 1-Butanone, 1-phenyl- | NSC 8463 | propylphenylketone | 1-Phenyl-1-butanone | BBL027757 | UNII-186I11WB5B | BUTYROPHENONE | STL373490 | 3-methylpropiophenone | SY0

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

Pubchem Sid

488181113

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181113

Canonical Smiles

CCCC(=O)C1=CC=CC=C1

IUPAC Name

1-phenylbutan-1-one

InChIKey

FFSAXUULYPJSKH-UHFFFAOYSA-N

INCHI

1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

Isomeric SMILES

CCCC(=O)C1=CC=CC=C1

WGK Germany

3

Molecular Weight

148.2

Beilstein

508305

Reaxy-Rn

508305

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508305&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.52
• Flash Point(°F): 206.6 °F
• Flash Point(°C): 97℃
• Boil Point(°C): 228-230°C
• Melt Point(°C): 11-13°C
• Molecular Weight: 148.200 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 148.089 Da
• Monoisotopic Mass: 148.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 123.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% 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 495-40-9, the molecular formula is C10H12O, and the molecular weight is 148.2 g/mol. InChIKey FFSAXUULYPJSKH-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.