4-Phenyl-2-butanone - ≥98% , CAS No.2550-26-7

CAS: 2550-26-7 Cat. No.: P106914 Molecular Weight: 148.2 Beilstein Registry Number: 1907123 EC Number: 219-847-4

GRADE & PURITY ≥98%

Synonyms

NSC 44829, | NSC 813 | FT-0619392 | 1-Phenyl-3-butanone | SMR000112390 | HMS2270M10 | NSC44829 | NSC-44829 | EN300-19146 | s9376 | NSC813 | NSC-813 | A25848 | NCGC00090923-01 | NSC 813 | Methyl 2-phenylethyl ketone | NSC 44829 | Tox21_303341 | NCGC0009092

Storage

Room temperature

Shipped In

Normal

Overview

Application：
4-Phenyl-2-butanone be used as an attractant for melon flies and as an odorant for soap. It is also used in the preparation of 4-oxocyclohexanecarbaldehyde derivatives.

Specifications

Synonyms

NSC 44829, | NSC 813 | FT-0619392 | 1-Phenyl-3-butanone | SMR000112390 | HMS2270M10 | NSC44829 | NSC-44829 | EN300-19146 | s9376 | NSC813 | NSC-813 | A25848 | NCGC00090923-01 | NSC 813 | Methyl 2-phenylethyl ketone | NSC 44829 | Tox21_303341 | NCGC0009092

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182382
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182382
• Canonical Smiles: CC(=O)CCC1=CC=CC=C1
• IUPAC Name: 4-phenylbutan-2-one
• InChIKey: AKGGYBADQZYZPD-UHFFFAOYSA-N
• INCHI: 1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• Isomeric SMILES: CC(=O)CCC1=CC=CC=C1
• WGK Germany: 1
• RTECS: EL9600000
• Molecular Weight: 148.2
• Beilstein: 1907123
• Reaxy-Rn: 1907123
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907123&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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Raji (5516 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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Plasmodium falciparum (966862 Activities)

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Corticium (78 Activities)

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Pythium (470 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible in water.
• Refractive Index: 1.512
• Flash Point(°F): 221 °F
• Flash Point(°C): 105℃
• Boil Point(°C): 235°C
• Molecular Weight: 148.200 g/mol
• XLogP3: 1.800
• 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

References

1. Jun-Yu Liang, Zhi-Bo Hou, Hao-Shu Wu, Yue An, Ji Zhang, Jun-Long Wang, Chun-Yu He, Qing-Zheng Hou.  (2022)  Chemical constituents of essential oil extracted from Rhododendron anthopogonoides and its bioactivities against Tribolium castaneum and Ditylenchus destructor.  BIOCHEMICAL SYSTEMATICS AND ECOLOGY,      [PMID:] [10.1016/j.bse.2022.104431]

2. Xie Chao, Lin Longfei, Huang Liang, Wang Zixin, Jiang Zhiwei, Zhang Zehui, Han Buxing.  (2021)  Zn-Nx sites on N-doped carbon for aerobic oxidative cleavage and esterification of C(CO)-C bonds.  Nature Communications,  12  (1): (1-12).  [PMID:34376654] [10.1038/s41467-021-25118-0]

3. Wu Hua-Lei, Zhang Jian-Dong, Zhang Chao-Feng, Fan Xiao-Jun, Chang Hong-Hong, Wei Wen-Long.  (2016)  Characterization of Four New Distinct ω-Transaminases from Pseudomonas putida NBRC 14164 for Kinetic Resolution of Racemic Amines and Amino Alcohols.  APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY,  181  (3): (972-985).  [PMID:27714638] [10.1007/s12010-016-2263-9]

4. Xiaole Yang, Xia Tian, Ruizhou Tang, Jiahuan Li, Xuning Zhang, Tingting Li.  (2025)  AlphaFold-Guided Semi-Rational Engineering of an (R)-Amine Transaminase for Green Synthesis of Chiral Amines.  Biomolecules,  15  (10): (1435).  [PMID:41154664] [10.3390/biom15101435]