3-Pentanone - Standard for GC, ≥99.5%(GC) , CAS No.96-22-0

CAS: 96-22-0 Cat. No.: P103791 Summenformel: C₅H₁₀O Molekulargewicht: 86.13 Beilstein Registry Number: 635749 EG-Nummer: 202-490-3

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

Synonyms

1-pentan-3-one | 3-Pentanone 100 microg/mL in Acetonitrile | 3-Pentanone, ReagentPlus(R), >=99.0% (GC) | Diethyl ketone | di-ethyl ketone | 3-PENTANONE | DIETHYL KETONE [MI] | 3-PENTANONE [HSDB] | FT-0616299 | HSDB 5301 | BBL027755 | LMFA12000001 | NCGC00

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

Synonyme

1-pentan-3-one | 3-Pentanone 100 microg/mL in Acetonitrile | 3-Pentanone, ReagentPlus(R), >=99.0% (GC) | Diethyl ketone | di-ethyl ketone | 3-PENTANONE | DIETHYL KETONE [MI] | 3-PENTANONE [HSDB] | FT-0616299 | HSDB 5301 | BBL027755 | LMFA12000001 | NCGC00

Spezifikationen & Reinheit

Standard for GC, ≥99.5%(GC)

Storage

Room temperature,Desiccated

Verschickt in

FedEx DG Service

Note

Standard for GC

Reinheit

≥99.5%(GC)

Namen und Kennungen

• Pubchem Sid: 508808840
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508808840
• Kanonisches Lächeln: CCC(=O)CC
• IUPAC Name: pentan-3-one
• InChIKey: FDPIMTJIUBPUKL-UHFFFAOYSA-N
• INCHI: 1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
• Isomere SMILES: CCC(=O)CC
• WGK Deutschland: 1
• RTECS: SA8050000
• UN-Nummer: 1156
• Verpackungsgruppe: II
• Molekulargewicht: 86.13
• Beilstein: 635749
• Reaxy-Rn: 635749
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635749&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: a ketone

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

Zugehörige Ziele (menschlich)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Zugehörige Ziele (nicht menschlich)

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.392
• Flammpunkt (°F): 44.6℉
• Flammpunkt (°C): 7℃
• Siedepunkt (°C): 101.5°C
• Schmelzpunkt (°C): -42°C
• Molekulargewicht: 86.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 86.0732 Da
• Monoisotopic Mass: 86.0732 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 41.900
• 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. Mengyang Liu, Bin Gu, Jingmei Li, Huangzhao Wei, Weiyang Xue, Yukun Jiang, Chenglin Sun.  (2023)  Synergistic Effect Enhancing Baeyer-Villiger Oxidation Performance of Resin-Derived-Carbon Supported FeCe Bimetallic Catalyst.  ChemCatChem,  15  (21): (e202300852).  [PMID:] [10.1002/cctc.202300852]

2. Yanru Zhang, Jingjing Zhang, Ying Wang, Yang Li, Jun He, Yanyan Wang, Longbo Zhang, Zhenpeng Wang, Qingli Qian, Buxing Han.  (2023)  Synthesis of Carboxylic Acids via Reaction of Ketones/Aldehydes with CO2 and H2.  ORGANOMETALLICS,      [PMID:] [10.1021/acs.organomet.3c00294]

3. Yuan Zhang, Yongshuai Wang, Hongyou Cui, Fang Wang, Zhihe Li, Changhua Sun, Yun Jia, Yujiao Xie, Feng Song, Jiangang Wang, Weiming Yi.  (2023)  Co-pyrolysis of biomass with Red Mud: An efficient approach to improving bio-oil quality and resourceful utilization of the iron in Red Mud.  FUEL,      [PMID:] [10.1016/j.fuel.2023.129482]

4. Jingwei Cao, Hongyue Guo, Qingsong Li.  (2023)  Experimental Determination and Thermodynamic Modeling of Liquid–Liquid Equilibrium for the Ternary Mixture System: Water + 3-Pentanone + Different Solvents at 308.2 K under 101.3 kPa.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.3c00285]

5. 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]

6. Yiwen Cao, Shenjie Zhu, Lin Zhang, Qun Cui, Haiyan Wang.  (2021)  Qualitative and quantitative determination of trace aldehydes and ketones in food preservative propionic acid for quality improvement.  Analytical Methods,  13  (26): (2989-2996).  [PMID:34124731] [10.1039/D1AY00742D]

7. Xue Li, Yuan-Yuan Cui, Cheng-Xiong Yang.  (2020)  Covalent coupling fabrication of microporous organic network bonded capillary columns for gas chromatographic separation.  TALANTA,      [PMID:33379116] [10.1016/j.talanta.2020.121914]

8. Wan-Xia Wu.  (2020)  Lipase-catalyzed synthesis and post-polymerization modification of new fully bio-based poly(hexamethylene γ-ketopimelate) and poly(hexamethylene γ-ketopimelate-co-hexamethylene adipate) copolyesters.  E-POLYMERS,  20  (1): (214-225).  [PMID:] [10.1515/epoly-2020-0016]

9. Hui Shen, Mingquan Huang, Mouming Zhao, Weizheng Sun.  (2019)  Interactions of selected ketone flavours with porcine myofibrillar proteins: The role of molecular structure of flavour compounds.  FOOD CHEMISTRY,      [PMID:31261004] [10.1016/j.foodchem.2019.125060]

10. Zhao Yang, Wenhan Chen, Jinbao Zheng, Zhiqing Yang, Nuowei Zhang, Chuan-Jian Zhong, Bing Hui Chen.  (2018)  Efficient low-temperature hydrogenation of acetone on bimetallic Pt-Ru/C catalyst.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2018.04.011]

11. Yufei Wu, Jie Hou, Yuliang Liu, Mingfu Zhang, Chen-Ho Tung, Yifeng Wang.  (2016)  Chemoselective Claisen–Schmidt bis-substitutional condensation catalyzed by an alkoxy-bridged dinuclear Ti(IV) cluster.  TETRAHEDRON,      [PMID:] [10.1016/j.tet.2016.01.055]

12. Ye-Yu Wu, Cheng-Xiong Yang, Xiu-Ping Yan.  (2015)  An in situ growth approach to the fabrication of zeolite imidazolate framework-90 bonded capillary column for gas chromatography separation.  ANALYST,  140  (9): (3107-3112).  [PMID:25742491] [10.1039/C5AN00077G]

13. Yunzi Feng, Guowan Su, Haifeng Zhao, Yu Cai, Chun Cui, Dongxiao Sun-Waterhouse, Mouming Zhao.  (2014)  Characterisation of aroma profiles of commercial soy sauce by odour activity value and omission test.  FOOD CHEMISTRY,      [PMID:25148982] [10.1016/j.foodchem.2014.06.057]

14. Hong-Hui Shu, Yun Liu, Sheng-Li Han, Xiuqin Fang, Chang Wang, Cheng-Mei Liu.  (2024)  A novel amine-first strategy suitable for pre-paring both functional and engineering bi-opolyamides: Furfurylamine as the sole furan source of bisfu-ranic dia-mine/diacid monomers.  Polymer Chemistry,      [PMID:] [10.1039/D4PY00567H]

15. Mengmeng Ji, Yi Chen, Yufei Hu, Gongke Li.  (2024)  Rapid differentiation of coffee bean origin by ketones-based cyclic cataluminescence method.  TALANTA,      [PMID:39613488] [10.1016/j.talanta.2024.127261]

16. Yuxin Wang, Hengyi Xu, Bo Sui, Hui Xi, Yingjie Fu, Wuduo Zhao, Peng Li, Shihao Sun, Dingzhong Wang, Jianxun Zhang.  (2024)  Self-aspiration sampling design for rapid analyses of volatile organic compounds based on atmospheric pressure chemical ionization/photoionization combined ionization source mass spectrometry.  Analytical Methods,      [PMID:38450684] [10.1039/D4AY00019F]

17. Yunzi Feng, Yu Cai, Guowan Su, Haifeng Zhao, Chenxia Wang, Mouming Zhao.  (2013)  Evaluation of aroma differences between high-salt liquid-state fermentation and low-salt solid-state fermentation soy sauces from China.  FOOD CHEMISTRY,      [PMID:24128458] [10.1016/j.foodchem.2013.07.072]

18. Jiyao Wang, Ruina Zhang, Shihao Li, Binghang Du, Xiaohao Wang, Kai Ni.  (2025)  Achieving Improved Ion Swarm Shaping Based on Ion Leakage Control in Ion Mobility Spectrometry.  ANALYTICAL CHEMISTRY,      [PMID:40267116] [10.1021/acs.analchem.4c05889]

19. Qingrui Zeng, Ziang Jia, Yingyang Song, Yiwen Fan, Xu Liu, Jinping Cheng.  (2025)  Novel ketone-based IPDA phase change absorbents for highly efficient wide-concentration-range CO2 capture and low-energy regeneration.  Engineering,      [PMID:] [10.1016/j.eng.2025.05.008]

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Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥99.5% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

What does Standard for GC mean?

Standard for GC indicates that the chemical has been purified and tested specifically for use in gas chromatography. Key specifications typically include controlled UV absorbance at common detection wavelengths, low non-volatile residue, controlled moisture content, and verified lot-to-lot consistency. Standard for GC is used for mobile phases, sample preparation and analytical standards in this workflow.

How should this product be stored?

Store in a cool place, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 96-22-0, the molecular formula is C5H10O, and the molecular weight is 86.13 g/mol. InChIKey FDPIMTJIUBPUKL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.