4'-Hydroxybutyrophenone - ≥98%(GC) , CAS No.1009-11-6

CAS: 1009-11-6 Cat. No.: H156888 Formula: C₁₀H₁₂O₂ Molecular Weight: 164.2 EC Number: 213-766-8

GRADE & PURITY ≥98%(GC)

Synonyms

AB01314399-03 | AKOS000369841 | SR-01000524003-1 | SY018273 | 4-Hydroxyphenyl Propyl Ketone | Butyrophenone, 4'-hydroxy- | ChemDiv2_002250 | SCHEMBL151228 | FT-0633239 | 4 inverted exclamation mark -Hydroxybutyrophenone | 1-[4-Hydroxyphenyl]-1-butanone |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AB01314399-03 | AKOS000369841 | SR-01000524003-1 | SY018273 | 4-Hydroxyphenyl Propyl Ketone | Butyrophenone, 4'-hydroxy- | ChemDiv2_002250 | SCHEMBL151228 | FT-0633239 | 4 inverted exclamation mark -Hydroxybutyrophenone | 1-[4-Hydroxyphenyl]-1-butanone |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

488183728

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183728

Canonical Smiles

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

IUPAC Name

1-(4-hydroxyphenyl)butan-1-one

InChIKey

GFBLPULLSAPXDC-UHFFFAOYSA-N

INCHI

1S/C10H12O2/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,11H,2-3H2,1H3

Isomeric SMILES

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

Molecular Weight

164.2

Reaxy-Rn

2044385

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044385&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 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 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

• Solubility: Soluble in Methanol
• Boil Point(°C): 174 °C/40 mmHg
• Melt Point(°C): 93 °C
• Molecular Weight: 164.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 146.000
• 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