Diacetone alcohol - Standard for GC, ≥99.5%(GC) , CAS No.123-42-2

CAS: 123-42-2 Cat. No.: D103435 Peso molecular: 116.16 Beilstein Registry Number: 1740440 Número EC: 204-626-7

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

Diacetone alcohol|4-HYDROXY-4-METHYL-2-PENTANONE|123-42-2|4-Hydroxy-4-methylpentan-2-one|Diacetonalkohol|Diketone alcohol|Diacetonalcohol|Diacetone|Pyranton|Tyranton|Acetonyldimethylcarbinol|Diacetone-alcool|Pyranton A|Diacetonalcool|2-Methyl-2-pentanol-4

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

Diacetone alcohol | 4-HYDROXY-4-METHYL-2-PENTANONE | 123-42-2 | 4-Hydroxy-4-methylpentan-2-one | Diacetonalkohol | Diketone alcohol | Diacetonalcohol | Diacetone | Pyranton | Tyranton | Acetonyldimethylcarbinol | Diacetone-alcool | Pyranton A | Diacetonalcool | 2-Methyl-2-pentanol-4

Especificaciones y pureza

Standard for GC, ≥99.5%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

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

Grado

Standard for GC

Pureza

≥99.5%(GC)

Nombres e identificadores

• Sonrisas canónicas: CC(=O)CC(C)(C)O
• IUPAC Name: 4-hydroxy-4-methylpentan-2-one
• InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
• Isómeros SMILES: CC(=O)CC(C)(C)O
• WGK Alemania: 1
• RTECS: SA9100000
• Número ONU: 1148
• Grupo de embalaje: II
• Peso molecular: 116.16
• Beilstein: 1740440
• Reaxy-Rn: 1740440
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740440&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Beta-hydroxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Beta-hydroxy ketones
• Alternative Parents: Tertiary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy ketone - Tertiary alcohol - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.
• External Descriptors: Oxygenated hydrocarbons

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

Propiedades químicas y físicas

• Índice de refracción: 1.4232
• Punto de inflamación (°F): 136.4 °F - closed cup
• Punto de inflamación (°C): 58 °C - closed cup
• Punto de ebullición (°C): 167.9°C
• Punto de fusión (°C): -44°C
• Peso molecular: 116.160 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 94.700
• 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

Referencias

1. Wen Zhou, Xinxin Zhang, Xiaobao Gong, Mingle Ding, Jianyong Yu, Shichao Zhang, Bin Ding.  (2022)  Environmentally Friendly Polyamide Nanofiber Membranes with Interconnective Amphiphobic Channels for Seawater Desalination.  ACS Applied Materials & Interfaces,      [PMID:35866994] [10.1021/acsami.2c12061]

2. Jian Huang, Yurong He, Meijie Chen, Xinzhi Wang.  (2018)  Separating photo-thermal conversion and steam generation process for evaporation enhancement using a solar absorber.  APPLIED ENERGY,      [PMID:] [10.1016/j.apenergy.2018.11.090]

3. Zhang Yuheng, Gong Mindong, Liu Xi, Ji Lijun, Yang Zhenglong, Zhu Xiashi.  (2018)  Preparation of activated carbon nanotube foams loaded with Ag-doped TiO2 for highly efficient photocatalytic degradation under UV and visible light.  JOURNAL OF MATERIALS SCIENCE,  54  (4): (2975-2989).  [PMID:] [10.1007/s10853-018-3089-3]

4. 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]

5. Wen Zhou, Xiaobao Gong, Mingle Ding, Jianyong Yu, Shichao Zhang, Bin Ding.  (2025)  Biomimetic Structured Polymeric Nanosheet/Nanofiber Membranes Enable Robust Waterproofness and Breathability.  Advanced Materials Technologies,      [PMID:] [10.1002/admt.202500314]

6. Yuanyuan Wang, Yinghu Ma, Jianling Duan, Bo Wang, Tengzhen Ma, Yumei Jiang, Bo Zhang.  (2025)  Discrimination and characterization of the volatile organic compounds in red and black raspberry wines fermented with different commercial Saccharomyces cerevisiae: An integrated analysis using E-nose, GC-MS, GC-IMS, and multivariate statistical models.  FOOD CHEMISTRY,      [PMID:40056627] [10.1016/j.foodchem.2025.143678]

7. BaoZhu Shi, Haixin Sun, Qiaojun Jia, Hao Zhang, Hao Huang, Zisheng Luo.  (2025)  Synergistic effect of nanobubbles and ultrasound on hydrophobic natural deep eutectic solvent-based green extraction approach of triterpenic acids from Carya cathayensis Sarg. Husk.  FOOD CHEMISTRY,      [PMID:40020624] [10.1016/j.foodchem.2025.143589]

8. Yinghu Ma, Yuanyuan Wang, Jia Li, Bo Wang, Min Li, Tengzhen Ma, Yumei Jiang, Bo Zhang.  (2025)  Volatile organic compound dynamics in Ugni Blanc and Vidal wines during fermentation in the Hexi Corridor (China): Insights from E-nose, GC-MS, GC-IMS, and multivariate statistical models.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2025.117440]