Butyl acetate - Grade4, Single metal impurity ≤ 100ppt , CAS No.123-86-4

CAS: 123-86-4 Cat. No.: B1523826 Summenformel: C₆H₁₂O₂ Molekulargewicht: 116.16 Beilstein Registry Number: 1741921 EG-Nummer: 204-658-1

GRADE & PURITY Grade4(G4), Single metal impurity ≤ 100ppt

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

Spezifikationen & Reinheit

Grade4, Single metal impurity ≤ 100ppt

Storage

Room temperature,Desiccated

Verschickt in

FedEx DG Service

Note

Grade4(G4)

Namen und Kennungen

Kanonisches Lächeln

CCCCOC(=O)C

IUPAC Name

butyl acetate

InChIKey

DKPFZGUDAPQIHT-UHFFFAOYSA-N

INCHI

1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

Isomere SMILES

CCCCOC(=O)C

WGK Deutschland

1

RTECS

AF7350000

UN-Nummer

1123

Verpackungsgruppe

III

Molekulargewicht

116.16

Beilstein

1741921

Reaxy-Rn

1741921

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741921&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: an ester

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

• Brechungsindex: 1.395
• Flammpunkt (°F): 80.6 °F - closed cup
• Flammpunkt (°C): 27 °C - closed cup
• Siedepunkt (°C): 126°C
• Schmelzpunkt (°C): -78°C
• Molekulargewicht: 116.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 68.900
• 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