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

CAS: 96-22-0 Cat. No.: P103791 Molecular Weight: 86.13 Beilstein Registry Number: 635749 EC Number: 202-490-3
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GRADE & PURITY Standard for GC ? GC reference standard — characterized compound for calibrating GC methods. Use to build calibration curves and verify GC quantitation. ≥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,Cool
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Size
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5ml
P103791-5ml
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25ml
P103791-25ml
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Why this grade

Standard for GC, ≥99.5%(GC) Standard for GC for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature,Desiccated,Cool Ships FedEx DG Service Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 20 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

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
Specifications & Purity
Standard for GC, ≥99.5%(GC)
Storage
Room temperature, Desiccated, Cool
Shipped In
FedEx DG Service
Grade
Standard for GC
Purity
≥99.5%(GC)
Names and Identifiers
Pubchem Sid508808840
Canonical SmilesCCC(=O)CC
IUPAC Namepentan-3-one
InChIKeyFDPIMTJIUBPUKL-UHFFFAOYSA-N
INCHI1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
Isomeric SMILES CCC(=O)CC
WGK Germany 1
RTECS SA8050000
UN Number 1156
Packing Group II
Molecular Weight 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=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree Nodes Not available
Direct ParentKetones
Alternative Parents Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAliphatic acyclic compounds
Substituents Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
VDR Tclin Vitamin D receptor (26531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot NumberCertificate TypeDateItem
B2512025Certificate of AnalysisFeb 18, 2025 P103791
I2504521Certificate of AnalysisFeb 10, 2025 P103791
H2127443Certificate of AnalysisJun 05, 2023 P103791
K2224743Certificate of AnalysisNov 14, 2022 P103791
A2120212Certificate of AnalysisNov 14, 2022 P103791
Chemical and Physical Properties
Refractive Index1.392
Flash Point(°F)44.6℉
Flash Point(°C)7℃
Boil Point(°C)101.5°C
Melt Point(°C)-42°C
Molecular Weight86.130 g/mol
XLogP30.900
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass86.0732 Da
Monoisotopic Mass86.0732 Da
Topological Polar Surface Area17.100 Ų
Heavy Atom Count6
Formal Charge0
Complexity41.900
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Documents & Articles
Citations of This Product
References
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]
20. Zhipeng Su, Xueyin Zhang, Haiwei Li, Pingchuan Sun, Tiehong Chen.  (2026)  Hydrophobic, Nitrogen-Free Organic Molecule-Protected Alkali Desilication for Hierarchical Zeolites with High Crystallinity and Porosity.  LANGMUIR,      [PMID:] [10.1021/acs.langmuir.5c06631]
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