3-Octanone - ≥98% , CAS No.106-68-3

CAS: 106-68-3 Cat. No.: O106928 Molecular Weight: 128.21 Beilstein Registry Number: 1700021 EC Number: 203-423-0
AVAILABLE TO ORDER
GRADE & PURITY ≥98%
Synonyms
3-Octanone, analytical standard | EAK | 3-OCTANONE [HSDB] | 3-Octanone | 3-OCTANONE [FHFI] | n-AMYL ETHYL KETONE | UNII-79173B4107 | NSC60161 | NSC-60161 | 2-Heptanone, methyl- | Ethyl pentyl ketone | 3-Octanone, >=98%, FG | DTXCID1021954 | methylheptanon
Storage
Room temperature
Shipped In
FedEx DG Service
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Size
Status
Price
Qty
25ml
O106928-25ml
1
$25.90
100ml
O106928-100ml
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$61.90

$92.90
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500ml
O106928-500ml
2
$173.90
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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature 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 17 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

3-Octanone is the common metabolite produced by some fungal species

Specifications

Synonyms
3-Octanone, analytical standard | EAK | 3-OCTANONE [HSDB] | 3-Octanone | 3-OCTANONE [FHFI] | n-AMYL ETHYL KETONE | UNII-79173B4107 | NSC60161 | NSC-60161 | 2-Heptanone, methyl- | Ethyl pentyl ketone | 3-Octanone, >=98%, FG | DTXCID1021954 | methylheptanon
Specifications & Purity
≥98%
Storage
Room temperature
Shipped In
FedEx DG Service
Purity
≥98%
Names and Identifiers
Pubchem Sid504758085
Pubchem Sid Urlhttps://pubchem.ncbi.nlm.nih.gov/substance/504758085
Canonical SmilesCCCCCC(=O)CC
IUPAC Nameoctan-3-one
InChIKeyRHLVCLIPMVJYKS-UHFFFAOYSA-N
INCHI1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
Isomeric SMILES CCCCCC(=O)CC
WGK Germany 1
RTECS RH1485000
UN Number 2271
Packing Group III
Molecular Weight 128.21
Beilstein 1700021
Reaxy-Rn 1700021
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1700021&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.

View datasheet →

🔬 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 Oxygenated hydrocarbons
3D Structure
Interactive Chemical Structure Model





Associated Targets(non-human)
Salmonella typhimurium (15756 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vibrio parahaemolyticus (473 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Listeria monocytogenes (2626 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.

9 results found

Lot NumberCertificate TypeDateItem
L2108677Certificate of AnalysisSep 09, 2025 O106928
E2606036Certificate of AnalysisAug 25, 2025 O106928
F2602026Certificate of AnalysisAug 25, 2025 O106928
I2508265Certificate of AnalysisAug 25, 2025 O106928
I2508457Certificate of AnalysisAug 25, 2025 O106928
I2508458Certificate of AnalysisAug 25, 2025 O106928
B2302439Certificate of AnalysisFeb 06, 2023 O106928
E2319186Certificate of AnalysisNov 24, 2021 O106928
I2423648Certificate of AnalysisNov 24, 2021 O106928
Chemical and Physical Properties
SolubilityInsoluble in water.
Refractive Index1.414-1.416
Flash Point(°F)123.8 °F
Flash Point(°C)51 °C
Boil Point(°C)167-168°C
Melt Point(°C)-23°C
Molecular Weight128.210 g/mol
XLogP32.300
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass128.12 Da
Monoisotopic Mass128.12 Da
Topological Polar Surface Area17.100 Ų
Heavy Atom Count9
Formal Charge0
Complexity76.600
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
Citations of This Product
References
1. Changbo Peng, Yimao Zhang, Xiaoqing Ye, Yuhui Zheng, Yu Chen, Xiaoqing Mei, Zhenming Che, Min Xu, Hongbin Lin, Jie Zhao, Qi Zhu, Wenwu Ding.  (2023)  Physicochemical properties and aroma characteristics of broad bean koji produced by disk starter propagation technology.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2023.105643]
2. Xiaoqing Ye, Yan Liu, Changbo Peng, Xi Guan, Yi Liu, Zhenming Che, Hongbin Lin, Xu Min, Qi Zhu, Wenwu Ding.  (2022)  Contribution of microbial communities to flavors of Pixian Douban fermented in the closed system of multi-scale temperature and flow fields.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2022.114188]
3. Xiaojing Zhang, Pei Gao, Wenshui Xia, Qixing Jiang, Shaoquan Liu, Yanshun Xu.  (2022)  Characterization of key aroma compounds in low-salt fermented sour fish by gas chromatography-mass spectrometry, odor activity values, aroma recombination and omission experiments.  FOOD CHEMISTRY,      [PMID:35908468] [10.1016/j.foodchem.2022.133773]
4. Yan Liu, Yimao Zhang, Yujiao Shi, Manna Zhang, Yi Liu, Zhenming Che, Hongbin Lin, Guangyuan Lv, Qi Zhu, Shirong Dong, Wenwu Ding.  (2022)  Flavor quality evaluation of Pixian Douban fermented in the closed system of multi-scale temperature and flow fields.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2022.113598]
5. Tian Lan, Chenxu Gao, Quyu Yuan, Jiaqi Wang, Hexin Zhang, Xiangyu Sun, Yushan Lei, Tingting Ma.  (2021)  Analysis of the Aroma Chemical Composition of Commonly Planted Kiwifruit Cultivars in China.  Foods,  10  (7): (1645).  [PMID:34359515] [10.3390/foods10071645]
6. 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]
7. Zhou Xin, Tan Zhuo, Zhou Qian, Shi Fei, Yao Miaomiao, Wei Baodong, Cheng Shunchang, Ji Shujuan.  (2020)  Effect of Intermittent Warming on Aroma-Related Esters of ‘Nanguo’ Pears Through Regulation of Unsaturated Fatty Acid Synthesis After Cold Storage.  Food and Bioprocess Technology,  13  (7): (1119-1130).  [PMID:] [10.1007/s11947-020-02469-y]
8. Shuhao Qin, Lei Dong, Zhuqi Chen, Sicheng Zhang, Guochuan Yin.  (2015)  Non-redox metal ions can promote Wacker-type oxidations even better than copper(II): a new opportunity in catalyst design.  DALTON TRANSACTIONS,  44  (40): (17508-17515).  [PMID:26390300] [10.1039/C5DT02612A]
9. Yuchen Bai, Ningke You, Hongyu Tian, Xuebing Zhao.  (2025)  Characterization of Key Odorants in Hemp Seed Oil Extracted from the Hemp Seeds Roasted Under Various Conditions.  Processes,  13  (2): (530).  [PMID:] [10.3390/pr13020530]
10. Yimeng Ren, Longzhu Zhou, Chaohua Tang, Jing Li, Yujie Shi, Qingyu Zhao, Junmin Zhang, Yueyu Bai.  (2025)  Characterization of lipid distribution and volatile profile in high-marbling beef of Jiaxian Red cattle.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.107374]
11. Jian Ouyang, Ronggang Jiang, Huimin An, Xingchang Ou, Jing Wang, He Xie, Wenjie Fu, Jing Zhang, Hongyu Chen, Qi Liu, Juan Li, Haitao Wen, Ligui Xiong, Jian-an Huang, Zhonghua Liu.  (2025)  Decoding the specific minty-like aroma of ‘Rucheng baimaocha’ (camellia pubescens) black tea.  Food Chemistry-X,      [PMID:39995401] [10.1016/j.fochx.2025.102253]
12. Yimeng Ren, Longzhu Zhou, Yujie Shi, Yanan Yu, Weihai Xing, Qingyu Zhao, Junmin Zhang, Yueyu Bai, Jing Li, Chaohua Tang.  (2024)  Effect of alterations in phospholipids and free fatty acids on aroma-active compounds in instant-boiled chuck tender, sirloin and silverside beef.  Heliyon,      [PMID:39253161] [10.1016/j.heliyon.2024.e36382]
13. Yufei Zhang, Yanyin Lu, Dandan Pan, Yanyan Zhang, Chen Zhang, Zexin Lin.  (2024)  Efficient conversion of tea residue nutrients: Screening and proliferation of edible fungi.  Current Research in Food Science,      [PMID:39555019] [10.1016/j.crfs.2024.100907]
14. Li Liu, Tianhong Liu, Yuanhui Zhao, Mingyong Zeng, Xinxing Xu.  (2025)  Integrating metabolite profiles and macrotranscriptomics to explore the flavor improvement mechanisms of fermented oyster hydrolysates with endogenous microbe (Lactobacillus pentosus) inoculation.  FOOD RESEARCH INTERNATIONAL,      [PMID:39967166] [10.1016/j.foodres.2025.115712]
15. Ping Tang, Qingliang Li, Changwen Li, Dongguang Xiao, Xiaodan Wang, Xuewu Guo.  (2025)  Analysis and formation mechanism of Key aroma compounds with ammonia-like off-flavors in Jiang-flavored high-temperature daqu: Substances composition and main microorganisms.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2025.107656]
16. Xiaoying Li, Gang Li, Haijing Wang, Chunsheng Liu, Chunrui Rong, Fuhang Song, Caixia Chen, Junkai Wu.  (2025)  Characterization of volatile flavor profiles in three peach cultivars during postharvest storage at various temperatures using HS-SPME-GC–MS.  Food Chemistry-X,      [PMID:40497035] [10.1016/j.fochx.2025.102554]
17. Jing Li, Huihui Tian, Miaomiao Dong, Yimeng Ren, Longzhu Zhou, Yujie Shi, Qingyu Zhao, Chaohua Tang, Junmin Zhang, Yueyu Bai.  (2026)  Elucidating key lipids driving aroma differences and potential formation pathways in marbled beef with interindividual lipid variations.  FOOD CHEMISTRY,      [PMID:41797043] [10.1016/j.foodchem.2026.148641]
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