3-Methylhexyl Acetate - ≥95%(GC) , CAS No.50373-54-1

CAS: 50373-54-1 Cat. No.: M158135 Summenformel: C₉H₁₈O₂ Molekulargewicht: 158.24 Beilstein Registry Number: 2(3)259 EG-Nummer: 672-771-7

GRADE & PURITY ≥95%(GC)

Synonyms

3-Methylhexyl Acetate | SCHEMBL15542057 | DTXSID90659849 | A1396 | MFCD01321123 | T70972 | 3-methyl hexyl acetate | 3-METHYLHEXYLACETATE | Acetic Acid 3-Methylhexyl Ester | FT-0692233

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

3-Methylhexyl Acetate | SCHEMBL15542057 | DTXSID90659849 | A1396 | MFCD01321123 | T70972 | 3-methyl hexyl acetate | 3-METHYLHEXYLACETATE | Acetic Acid 3-Methylhexyl Ester | FT-0692233

Spezifikationen & Reinheit

≥95%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%(GC)

Namen und Kennungen

• Kanonisches Lächeln: CCCC(C)CCOC(=O)C
• IUPAC Name: 3-methylhexyl acetate
• InChIKey: JASARFBWVJNEMI-UHFFFAOYSA-N
• INCHI: 1S/C9H18O2/c1-4-5-8(2)6-7-11-9(3)10/h8H,4-7H2,1-3H3
• Isomere SMILES: CCCC(C)CCOC(=O)C
• Molekulargewicht: 158.24
• Beilstein: 2(3)259
• Reaxy-Rn: 1750054
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1750054&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

• Flammpunkt (°C): 59 °C
• Siedepunkt (°C): 184°C(lit.)
• Molekulargewicht: 158.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.131 Da
• Monoisotopic Mass: 158.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 110.000
• 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

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 50373-54-1, the molecular formula is C9H18O2, and the molecular weight is 158.24 g/mol. InChIKey JASARFBWVJNEMI-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.