3-Methylnonane-2,4-dione (Mixture of isomers) - ≥95% , CAS No.113486-29-6

CAS: 113486-29-6 Cat. No.: M345145 Molecular Weight: 170.25 EC Number: 601-256-1

GRADE & PURITY ≥95%

Synonyms

2,4-Nonanedione, 3-methyl | 2,4-Nonanedione, 3-methyl- | 3-Methyl-2,4-nonandion | J-002971 | (+/-)-3-METHYL-2,4-NONANEDIONE | 854O7EVF99 | BS-19241 | 3-METHYL-2,4-NONANEDIONE [FHFI] | 3-methylnonane-2,4-dione | BGVBGAIWXAXBLP-UHFFFAOYSA-N | 3-Methyl-2,4-n

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-Methylnonane-2,4-dione is a compound with a butter-like and beany odor/taste that is a result of flavor reversion of soya-bean oil. It has also been described as an intense straw-like and fruity flavored compound. 3-Methylnonane-2,4-dione is also present in Japanese green tea and pressure-cooked hen meat. 3-Methylnonane-2,4-dione is naturally found in fats and oils, and is the major contributor to light-induced flavor reversion in soybean oil and to off-flavor development in dried parsley and spinach.

Specifications

Synonyms

2, 4-Nonanedione, 3-methyl | 2, 4-Nonanedione, 3-methyl- | 3-Methyl-2, 4-nonandion | J-002971 | (+/-)-3-METHYL-2, 4-NONANEDIONE | 854O7EVF99 | BS-19241 | 3-METHYL-2, 4-NONANEDIONE [FHFI] | 3-methylnonane-2, 4-dione | BGVBGAIWXAXBLP-UHFFFAOYSA-N | 3-Methyl-2, 4-n

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

3-Methylnonane-2, 4-dione is a mixture of isomers that is soluble in Chloroform.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCC(=O)C(C)C(=O)C
• IUPAC Name: 3-methylnonane-2,4-dione
• InChIKey: BGVBGAIWXAXBLP-UHFFFAOYSA-N
• INCHI: 1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3
• Isomeric SMILES: CCCCCC(=O)C(C)C(=O)C
• Molecular Weight: 170.25
• Reaxy-Rn: 1757097
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1757097&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-diketone - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Sensitivity: air sensitive
• Flash Point(°C): 87 °C
• Boil Point(°C): 59 °C/0.1 mmHg
• Molecular Weight: 170.250 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 170.131 Da
• Monoisotopic Mass: 170.131 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 161.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1