Isobutyl acetate - Standard for GC, ≥99.5%(GC) , CAS No.110-19-0

CAS: 110-19-0 Cat. No.: I110419 Summenformel: C₆H₁₂O₂ Molekulargewicht: 116.16 Beilstein Registry Number: 1741909 EG-Nummer: 203-745-1

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

A0034 | CHEBI:50569 | FEMA 2175 | Isobutylester kyseliny octove [Czech] | Tri Iso Butyl Acetate | AI3-15305 | CAS-110-19-0 | ISOBUTYL ACETATE [FHFI] | Tri IBAC | ISOBUTYL ACETATE [INCI] | ISOBUTYL ACETATE | iso-butyl acetate | NCGC00249107-01 | UN 1213 |

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyme

A0034 | CHEBI:50569 | FEMA 2175 | Isobutylester kyseliny octove [Czech] | Tri Iso Butyl Acetate | AI3-15305 | CAS-110-19-0 | ISOBUTYL ACETATE [FHFI] | Tri IBAC | ISOBUTYL ACETATE [INCI] | ISOBUTYL ACETATE | iso-butyl acetate | NCGC00249107-01 | UN 1213 |

Spezifikationen & Reinheit

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Verschickt in

FedEx DG Service

Note

Standard for GC

Reinheit

≥99.5%(GC)

Namen und Kennungen

Pubchem Sid

508811915

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811915

Kanonisches Lächeln

CC(C)COC(=O)C

IUPAC Name

2-methylpropyl acetate

InChIKey

GJRQTCIYDGXPES-UHFFFAOYSA-N

INCHI

1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

Isomere SMILES

CC(C)COC(=O)C

WGK Deutschland

1

RTECS

AI4025000

UN-Nummer

1213

Verpackungsgruppe

II

Molekulargewicht

116.16

Beilstein

1741909

Reaxy-Rn

1741909

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741909&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: acetate 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in water, miscible in ethanol and ether.
• Brechungsindex: 1.39
• Flammpunkt (°F): 71.6 °F
• Flammpunkt (°C): 22℃
• Siedepunkt (°C): 118°C
• Schmelzpunkt (°C): -99°C
• Molekulargewicht: 116.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• 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: 76.600
• 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