2-Decanone - ≥98% , CAS No.693-54-9

CAS: 693-54-9 Cat. No.: D464910 Molecular Weight: 156.27 Beilstein Registry Number: 1747463 EC Number: 211-752-6

GRADE & PURITY ≥98%

Synonyms

CHEBI:77929 | 2-Decanone, 98% | GX543OLT0R | A836446 | Octyl methyl ketone | CAS-693-54-9 | AKOS009158912 | EN300-170618 | Q20054515 | FT-0612135 | n-C8H17COCH3 | BRN 1747463 | 2-Decanone, >=98% | SCHEMBL103053 | EINECS 211-752-6 | 2-Decanone, analytical

Storage

Room temperature

Specifications

Synonyms

CHEBI:77929 | 2-Decanone, 98% | GX543OLT0R | A836446 | Octyl methyl ketone | CAS-693-54-9 | AKOS009158912 | EN300-170618 | Q20054515 | FT-0612135 | n-C8H17COCH3 | BRN 1747463 | 2-Decanone, >=98% | SCHEMBL103053 | EINECS 211-752-6 | 2-Decanone, analytical

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504752387
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752387
• Canonical Smiles: CCCCCCCCC(=O)C
• IUPAC Name: decan-2-one
• InChIKey: ZAJNGDIORYACQU-UHFFFAOYSA-N
• INCHI: 1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
• Isomeric SMILES: CCCCCCCCC(=O)C
• Molecular Weight: 156.27
• Beilstein: 1747463
• Reaxy-Rn: 1747463
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747463&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

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

Associated Targets(non-human)

Carboxylesterase (379 Activities)

Explore this target

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

Jhe CG8425-PA [Drosophila melanogaster] (21 Activities)

Discover Target: Jhe

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

Meloidogyne incognita (862 Activities)

Explore this target

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

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.43
• Flash Point(°F): 187°F
• Flash Point(°C): 86℃
• Boil Point(°C): 210-212℃
• Melt Point(°C): 3℃
• Molecular Weight: 156.260 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 156.151 Da
• Monoisotopic Mass: 156.151 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 97.000
• 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

References

1. Yanmei Xi, Sana Ikram, Tong Zhao, Yiwei Shao, Ruirui Liu, Fuhang Song, Baoguo Sun, Nasi Ai.  (2023)  2-Heptanone, 2-nonanone, and 2-undecanone confer oxidation off-flavor in cow milk storage.  JOURNAL OF DAIRY SCIENCE,      [PMID:37641261] [10.3168/jds.2022-23056]

2. Tao Tang, Fanfan Wang, Houyun Huang, Nengneng Xie, Jie Guo, Xiaoliang Guo, Yuanyuan Duan, Xiaoyue Wang, Qingfang Wang, Jingmao You.  (2024)  Antipathogenic Activities of Volatile Organic Compounds Produced by Bacillus velezensis LT1 against Sclerotium rolfsii LC1, the Pathogen of Southern Blight in Coptis chinensis.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:38657235] [10.1021/acs.jafc.4c00984]

3. 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]

4. Bin Lin, Fen Wang, Hongliang Wang, Xinsheng Huang, Xueqin Liu, Xuechun Wang, Chihua Wang, Yan Xing, Chunqing Dai, Yi Zheng.  (2025)  Determination of Theophylline Across Biological, Environmental and Food Matrices Using Liquid-Phase Microextraction Coupled with LC-MS/MS.  MOLECULES,  30  (18): (3797).  [PMID:41011689] [10.3390/molecules30183797]

5. Qiangbo Zhao, Ruhan Xia, Pengxiang Han, Jiangyuan Han, Weihua Zhao, Xiangyan Zhou, Fuqiang Xu, Wenzhi Yao, Jianhe Wei, Miaoyin Dong, Mengfei Li.  (2026)  Biocontrol efficiency and potential mechanism of Bacillus subtilis GNRP-01A against Astragalus mongholicus root rot.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2026.122842]