2-Nonanone - ≥99% , CAS No.821-55-6

CAS: 821-55-6 Cat. No.: N105585 Formula: C₉H₁₈O Molecular Weight: 142.24 Beilstein Registry Number: 1743645 EC Number: 212-480-0

GRADE & PURITY ≥99%

Synonyms

Heptyl methyl ketone | Nonan-2-one | Methyl heptyl ketone

Storage

Room temperature

Shipped In

Normal

Overview

Product Description

2-Nonanone is a repulsive odorant and can be detected by the AWB olfactory neurons. It is a medium toxic compound with a rat LD50 of 400–4000 mgkg-1. It is an effective antifungal agent.

Product Application

2-Nonanone was used to analyze the sensitivity of sensors coated with nafion and carbowax to certify cheese samples. It was used to study binding of β-lactoglobulin to alkanones.

Specifications

Synonyms

Heptyl methyl ketone | Nonan-2-one | Methyl heptyl ketone

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488181806

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181806

Canonical Smiles

CCCCCCCC(=O)C

IUPAC Name

nonan-2-one

InChIKey

VKCYHJWLYTUGCC-UHFFFAOYSA-N

INCHI

1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3

Isomeric SMILES

CCCCCCCC(=O)C

WGK Germany

1

RTECS

RA8225000

UN Number

1224

Packing Group

I

Molecular Weight

142.24

Beilstein

1743645

Reaxy-Rn

1743645

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1743645&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(non-human)

Meloidogyne incognita (862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible or difficult to mix with water
• Refractive Index: 1.42-1.422
• Flash Point(°F): 154.4 °F
• Flash Point(°C): 68℃
• Boil Point(°C): 192°C
• Melt Point(°C): -21°C
• Molecular Weight: 142.240 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 142.136 Da
• Monoisotopic Mass: 142.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 86.700
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 821-55-6, the molecular formula is C9H18O, and the molecular weight is 142.24 g/mol. InChIKey VKCYHJWLYTUGCC-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.