2-Undecanone - analytical standard , CAS No.112-12-9

CAS: 112-12-9 Cat. No.: U109753 Molecular Weight: 170.29 Beilstein Registry Number: 1749573 EC Number: 203-937-5 PubChem CID: 8163

GRADE & PURITY Analytical standard

Synonyms

methyl n-nonylketone | CCG-266363 | 2-Undecanone, >=98%, FCC, FG | Enodyl | HY-W016969 | 2-UNDECANONE [FCC] | A802493 | BRN 1749573 | 2-Methylundecanone,(S) | CAS-112-12-9 | Ketone, methyl nonyl | METHYL N-NONYL KETONE | F17694 | MOSTIQUE EGX 101 | Z40637

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl n-nonylketone | CCG-266363 | 2-Undecanone, >=98%, FCC, FG | Enodyl | HY-W016969 | 2-UNDECANONE [FCC] | A802493 | BRN 1749573 | 2-Methylundecanone, (S) | CAS-112-12-9 | Ketone, methyl nonyl | METHYL N-NONYL KETONE | F17694 | MOSTIQUE EGX 101 | Z40637

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCCCCCCCCC(=O)C
• IUPAC Name: undecan-2-one
• InChIKey: KYWIYKKSMDLRDC-UHFFFAOYSA-N
• INCHI: 1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
• Isomeric SMILES: CCCCCCCCCC(=O)C
• WGK Germany: 2
• RTECS: YQ2820000
• PubChem CID: 8163
• Molecular Weight: 170.29
• Beilstein: 1749573
• Reaxy-Rn: 1749573

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: a small molecule

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(non-human)

Meloidogyne incognita (862 Activities)

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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

Meloidogyne javanica (98 Activities)

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

Arvicola amphibius (11 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Freezing Point(°C): 12 °C
• Refractive Index: 1.43
• Flash Point(°F): 192.2 °F
• Flash Point(°C): 88℃
• Boil Point(°C): 231-232°C
• Melt Point(°C): 11-13°C
• Molecular Weight: 170.290 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 8
• Exact Mass: 170.167 Da
• Monoisotopic Mass: 170.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 108.000
• 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

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