Benzylideneacetone - ≥99% , CAS No.122-57-6

CAS: 122-57-6 Cat. No.: P111784 Peso molecular: 146.19 Beilstein Registry Number: 742047 Número EC: 204-555-1

GRADE & PURITY ≥99%

Synonyms

Benzylideneacetone, >=98%, FG | BRN 0742046 | ghl.PD_Mitscher_leg0.147 | AI3-52291 | BENZALACETONE [USP IMPURITY] | benzylideneacetone, (E)-isomer | MLS002454416 | t-PBO | UNII-B03X40BMT5 | 4-Phenyl-(E)-3-Buten-2-one | AI3-00944 | Methyl beta -STYRYL keto

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Benzylideneacetone, >=98%, FG | BRN 0742046 | ghl.PD_Mitscher_leg0.147 | AI3-52291 | BENZALACETONE [USP IMPURITY] | benzylideneacetone, (E)-isomer | MLS002454416 | t-PBO | UNII-B03X40BMT5 | 4-Phenyl-(E)-3-Buten-2-one | AI3-00944 | Methyl beta -STYRYL keto

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C=CC1=CC=CC=C1
• IUPAC Name: (E)-4-phenylbut-3-en-2-one
• InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N
• INCHI: 1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
• Isómeros SMILES: CC(=O)/C=C/C1=CC=CC=C1
• WGK Alemania: 2
• RTECS: EN0330000
• Número ONU: 3077
• Peso molecular: 146.19
• Beilstein: 742047
• Reaxy-Rn: 742046
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742046&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• External Descriptors: benzylideneacetone

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

Objetivos asociados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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GSTM1 Tbio Glutathione S-transferase Mu 1 (61 Activities)

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GLA Tclin Alpha-galactosidase A (5444 Activities)

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A498 (42825 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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PC-3 (62116 Activities)

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Raji (5516 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-28 (48833 Activities)

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SK-OV-3 (52876 Activities)

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SNB-19 (46794 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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HCC 2998 (41480 Activities)

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HCT-116 (91556 Activities)

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Hs-578T (29457 Activities)

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SF-268 (49410 Activities)

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Cryz Quinone oxidoreductase (288 Activities)

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Rattus norvegicus (775804 Activities)

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Plutella xylostella (1838 Activities)

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Culex quinquefasciatus (137 Activities)

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Spodoptera exigua (540 Activities)

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Phenol oxidase (19 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in alcohol, chloroform, diethyl ether.
• Sensibilidad: Light sensitive.
• Índice de refracción: 1.8536
• Punto de inflamación (°F): 123℃
• Punto de inflamación (°C): 123℃
• Punto de ebullición (°C): 260-262°C
• Punto de fusión (°C): 39-41°C
• Peso molecular: 146.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 146.073 Da
• Monoisotopic Mass: 146.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 152.000
• 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

Referencias

1. 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]

2. Yunchang Fan, Dongxu Cai, Xin Wang, Lei Yang.  (2018)  Ionic Liquids: Efficient Media for the Lipase-Catalyzed Michael Addition.  MOLECULES,  23  (9): (2154).  [PMID:30150588] [10.3390/molecules23092154]

3. Wen Xiaoyu, Pan Xiaona, Wu Libin, Li Ruinan, Wang Dan, Zhang Jinqiu, Yang Peixia.  (2017)  Preparation of textural lamellar tin deposits via electrodeposition.  APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING,  123  (6): (1-4).  [PMID:] [10.1007/s00339-017-0960-z]

4. Lijun He, Mingliang Zhang, Longhui Liu, Xiuming Jiang, Pu Mao, Lingbo Qu.  (2012)  Two new azamacrocycle-based stationary phases for high-performance liquid chromatography: Preparation and comparative evaluation.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:23182935] [10.1016/j.chroma.2012.11.007]

5. Wan Shun-li, Liu Jing-mei, Zhou Xiao-dong, Hu Qing-yun, Ma Chun-mei, Sun Peng-tao, Su Yong-guo, Ma Rui-tao.  (2024)  The effect of methacrylate ternary polymer on the low-temperature flowability of coal-based diesel.  RESEARCH ON CHEMICAL INTERMEDIATES,  50  (11): (5545-5556).  [PMID:] [10.1007/s11164-024-05404-4]