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

CAS: 110-19-0 Cat. No.: I110419 Molecular Weight: 116.16 Beilstein Registry Number: 1741909 EC Number: 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

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 |

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(C)COC(=O)C
• WGK Germany: 1
• RTECS: AI4025000
• UN Number: 1213
• Packing Group: II
• Molecular Weight: 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
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, miscible in ethanol and ether.
• Refractive Index: 1.39
• Flash Point(°F): 71.6 °F
• Flash Point(°C): 22℃
• Boil Point(°C): 118°C
• Melt Point(°C): -99°C
• Molecular Weight: 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

References

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2. Yao Jian, Gui Lun, Yin Shaocheng.  (2021)  A novel esterase from a soil metagenomic library displaying a broad substrate range.  AMB Express,  11  (1): (1-10).  [PMID:33666762] [10.1186/s13568-021-01198-5]

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