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

CAS: 2550-26-7 Cat. No.: P106914 分子式: C₁₀H₁₂O 分子量: 148.2 Beilstein Registry Number: 1907123 EC番号: 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

概要

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

同義語

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

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488182382
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488182382
• カノニカル・スマイル: 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
• 異性体SMILES: CC(=O)CCC1=CC=CC=C1
• WGKドイツ: 1
• RTECS: EL9600000
• 分子量: 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
    • 分類 Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Raji (5516 Activities)

Explore this target

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

関連ターゲット（非人間）

Cruzipain (33337 Activities)

Explore this target

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Corticium (78 Activities)

Explore this target

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

Pythium (470 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Not miscible in water.
• 屈折率: 1.512
• 引火点（°F）: 221 °F
• 引火点（°C）: 105℃
• 沸点（°C）: 235°C
• 分子量: 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

参考文献

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]