6-Methoxy-2,6-dimethylheptanal - ≥95%, stabilized , CAS No.62439-41-2

CAS: 62439-41-2 Cat. No.: M463988 Molecular Weight: 172.26 EC Number: 263-545-5

GRADE & PURITY ≥95%, stabilized

Synonyms

K4F39MF7SF | 6-METHOXY-2,6-DIMETHYL HEPTANAL | 6-Methoxy-2,6-dimethylheptan-1-al | EINECS 263-545-5 | UNII-K4F39MF7SF | FEMA NO. 4745 | AKOS006280054 | DTXSID3052303 | Methoxymelonal | SCHEMBL225537 | (+/-)-6-Methoxy-2,6-dimethylheptanal | 6-methoxy-2,6-d

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

K4F39MF7SF | 6-METHOXY-2, 6-DIMETHYL HEPTANAL | 6-Methoxy-2, 6-dimethylheptan-1-al | EINECS 263-545-5 | UNII-K4F39MF7SF | FEMA NO. 4745 | AKOS006280054 | DTXSID3052303 | Methoxymelonal | SCHEMBL225537 | (+/-)-6-Methoxy-2, 6-dimethylheptanal | 6-methoxy-2, 6-d

Specifications & Purity

≥95%, stabilized

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CCCC(C)(C)OC)C=O
• IUPAC Name: 6-methoxy-2,6-dimethylheptanal
• InChIKey: QMXBURPYNWBMJR-UHFFFAOYSA-N
• INCHI: 1S/C10H20O2/c1-9(8-11)6-5-7-10(2,3)12-4/h8-9H,5-7H2,1-4H3
• Isomeric SMILES: CC(CCCC(C)(C)OC)C=O
• Molecular Weight: 172.26
• Reaxy-Rn: 13329556
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13329556&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Medium-chain aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Medium-chain aldehydes
• Alternative Parents: Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain aldehyde - Ether - Dialkyl ether - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
• 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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 172.260 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 172.146 Da
• Monoisotopic Mass: 172.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 130.000
• 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