4-Heptanone - analytical standard , CAS No.123-19-3

CAS: 123-19-3 Cat. No.: H103841 Summenformel: C₇H₁₄O Molekulargewicht: 114.19 Beilstein Registry Number: 1699049 EG-Nummer: 204-608-9

GRADE & PURITY Analytical standard

Synonyms

AI3-15181 | 4-Heptanone, 98% | Butyrone | Dipropyl ketone | dipropylketon | WLN: 3V3 | AKOS000118993 | MFCD00009403 | UN2710 | 4-01-00-03323 (Beilstein Handbook Reference) | BBL009715 | EINECS 204-608-9 | FT-0618576 | LMFA12000118 | AMY3807 | (n-C3H7)2CO

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyme

AI3-15181 | 4-Heptanone, 98% | Butyrone | Dipropyl ketone | dipropylketon | WLN: 3V3 | AKOS000118993 | MFCD00009403 | UN2710 | 4-01-00-03323 (Beilstein Handbook Reference) | BBL009715 | EINECS 204-608-9 | FT-0618576 | LMFA12000118 | AMY3807 | (n-C3H7)2CO

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

FedEx DG Service

Note

Analytischer Standard

Namen und Kennungen

• Pubchem Sid: 528760060
• Kanonisches Lächeln: CCCC(=O)CCC
• IUPAC Name: heptan-4-one
• InChIKey: HCFAJYNVAYBARA-UHFFFAOYSA-N
• INCHI: 1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
• Isomere SMILES: CCCC(=O)CCC
• WGK Deutschland: 2
• RTECS: MJ5600000
• UN-Nummer: 2710
• Verpackungsgruppe: III
• Molekulargewicht: 114.19
• Beilstein: 1699049
• Reaxy-Rn: 1699049
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699049&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
• 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.407
• Flammpunkt (°F): 120.2 °F
• Flammpunkt (°C): 48℃
• Siedepunkt (°C): 145°C
• Schmelzpunkt (°C): -33°C
• Molekulargewicht: 114.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 114.104 Da
• Monoisotopic Mass: 114.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 58.800
• 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

Referenzen

1. Zhao Yang, Yan Xiong, Ting Li, Zhiqing Yang, Bing Hui Chen.  (2023)  Boosting acetone hydrogenation at room temperature on Ru-Sn/C catalyst.  CATALYSIS COMMUNICATIONS,      [PMID:] [10.1016/j.catcom.2023.106822]

2. Shanshan Shao, Pengfei Zhang, Xianliang Xiang, Xiaohua Li, Huiyan Zhang.  (2022)  Promoted ketonization of bagasse pyrolysis gas over red mud-based oxides.  RENEWABLE ENERGY,      [PMID:] [10.1016/j.renene.2022.02.105]

3. Sijia Hao, Yayu Yang, Ailing Han, Jianan Chen, Xiaoyu Luo, Guozhen Fang, Jifeng Liu, Shuo Wang.  (2022)  Glycosides and Their Corresponding Small Molecules Inhibit Aggregation and Alleviate Cytotoxicity of Aβ40.  ACS Chemical Neuroscience,      [PMID:35230090] [10.1021/acschemneuro.1c00729]

4. Zhenyu Lu, Xiaotian Lu, Ling Xia, Yanhui Zhong, Gongke Li, Yufei Hu.  (2021)  Cobalt doped nitrogenous porous carbon derived from covalent organic framework as cataluminescence catalyst for rapid determination of n-hexane in edible oil.  TALANTA,      [PMID:34074414] [10.1016/j.talanta.2021.122428]

5. Hongyan Wang, Zixuan Li, Yin Liu, Linfeng Cui, Bo Liu.  (2024)  Refinement of non-covalent interactions via hetero-seeded self-assembly for the pathway complexity control of perylene derivatives.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2024.105257]

6. Qianchun Zhang, Yuxian Zhao, Zhaoru Ban, Li Jiang, Shan Tang.  (2024)  Synthesis of Mesoporous SiO2 Nanomicrospheres for the Efficient Cataluminescence Sensing of Isobutyraldehyde.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c02931]

7. Ruiyi Sun, Fan Li, Yu Xie, Na Sui, Yong Li, Junlian Wang.  (2025)  Synthesis of Novel γ-Carbon-Substituted Dialkylphosphinic Acids (P355/P227-355): Unraveling Structural Symmetry Effects on Middle Rare Earth Separation and Extraction Mechanism.  Separations,  12  (11): (303).  [PMID:] [10.3390/separations12110303]

8. Xiaofei Xin, Yifu Lyu, Huanyu Qin, Jinyu Dai, Di Wu, Yu Ding, Qiang Tian, Chao Qin, Na Li, Lifang Yin.  (2026)  Structure–Activity-Driven Multicompartment Lipid Nanoparticles for Synergistic mRNA and siRNA Codelivery in Acute Myeloid Leukemia.  Journal of the American Chemical Society,      [PMID:41719142] [10.1021/jacs.5c23209]