Methyl heptenone - ≥98% , CAS No.110-93-0

CAS: 110-93-0 Cat. No.: M117483 Peso molecular: 126.2 Beilstein Registry Number: 1741705 Número EC: 203-816-7

GRADE & PURITY ≥98%

Synonyms

6-methyl-5-hepten-2-on | DTXSID5021629 | Isoprenylacetone | MFCD00008905 | STK801685 | Q3209146 | 2-METHYL-2-HEPTENE-6-ONE | 6-METHYL--5-HEPTEN-2-ONE [FCC] | Tox21_201381 | METHYL HEPTENONE | Sulcatone (6-Methylhept-5-en-2-one) | 5-HEPTEN-2-ONE, 6-METHYL-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

6-methyl-5-hepten-2-on | DTXSID5021629 | Isoprenylacetone | MFCD00008905 | STK801685 | Q3209146 | 2-METHYL-2-HEPTENE-6-ONE | 6-METHYL--5-HEPTEN-2-ONE [FCC] | Tox21_201381 | METHYL HEPTENONE | Sulcatone (6-Methylhept-5-en-2-one) | 5-HEPTEN-2-ONE, 6-METHYL-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488181039
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181039
• Sonrisas canónicas: CC(=CCCC(=O)C)C
• IUPAC Name: 6-methylhept-5-en-2-one
• InChIKey: UHEPJGULSIKKTP-UHFFFAOYSA-N
• INCHI: 1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
• Isómeros SMILES: CC(=CCCC(=O)C)C
• WGK Alemania: 1
• RTECS: MJ9700000
• Número ONU: 1224
• Peso molecular: 126.2
• Beilstein: 1741705
• Reaxy-Rn: 1741705
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741705&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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: an apocarotenoid - a ketone

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol and chloroform.
• Índice de refracción: 1.439
• Punto de inflamación (°C): 56 °C
• Punto de ebullición (°C): 73 °C/18 mmHg (lit.)
• Punto de fusión (°C): -67°C
• Peso molecular: 126.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 126.104 Da
• Monoisotopic Mass: 126.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 119.000
• 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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