3-Methylcyclopentanone - ≥97% , CAS No.1757-42-2

CAS: 1757-42-2 Cat. No.: M113659 Summenformel: C₆H₁₀O Molekulargewicht: 98.14 Beilstein Registry Number: 1305074 EG-Nummer: 217-148-9

GRADE & PURITY ≥97%

Synonyms

N603804P52 | Q27284587 | 3-methyl-cyclopentan-1-one | 3-methylcyclopentan-1-one | (+/-)-3-methylcyclopentanone | NSC25212 | NSC-25212 | AKOS005255221 | J-512899 | DTXSID201023930 | EN300-51490 | AMY3874 | NSC 25212 | J-502099

Storage

Store at 2-8°C

Shipped In

Wet ice

Übersicht

3-Methylcyclopentanone is a monocyclic ketone and its optical rotatory dispersion has been studied under isolated and solvated conditions to explore the role of ring size/morphology.The vibrationally resolved electronic circular dichroism (ECD) spectra of (R)-(+)-3-methylcyclopentanone in gas phase was evaluated by density functional theory.

Specifications

Synonyme

N603804P52 | Q27284587 | 3-methyl-cyclopentan-1-one | 3-methylcyclopentan-1-one | (+/-)-3-methylcyclopentanone | NSC25212 | NSC-25212 | AKOS005255221 | J-512899 | DTXSID201023930 | EN300-51490 | AMY3874 | NSC 25212 | J-502099

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 488182157
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182157
• Kanonisches Lächeln: CC1CCC(=O)C1
• IUPAC Name: 3-methylcyclopentan-1-one
• InChIKey: AOKRXIIIYJGNNU-UHFFFAOYSA-N
• INCHI: 1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3
• Isomere SMILES: CC1CCC(=O)C1
• WGK Deutschland: 3
• UN-Nummer: 1224
• Molekulargewicht: 98.14
• Beilstein: 1305074
• Reaxy-Rn: 1305074
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1305074&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: heat sensitive
• Brechungsindex: 1.434
• Flammpunkt (°F): 96°F
• Flammpunkt (°C): 36℃
• Siedepunkt (°C): 145°C
• Schmelzpunkt (°C): -58℃
• Molekulargewicht: 98.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 98.0732 Da
• Monoisotopic Mass: 98.0732 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 86.200
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1757-42-2, the molecular formula is C6H10O, and the molecular weight is 98.14 g/mol. InChIKey AOKRXIIIYJGNNU-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.