Isoamyl acetate - AR, ≥99% , CAS No.123-92-2

CAS: 123-92-2 Cat. No.: I112108 Formula: C₇H₁₄O₂ Peso molecolare: 130.19 Beilstein Registry Number: 1744750 Numero EC: 204-662-3

GRADE & PURITY AR, ≥99%

Synonyms

3-Methyl-1-butanol acetate | 3-Methyl-1-butanyl acetate | HSDB 1818 | Z135787824 | 3-Methyl butyl ester acetic acid | Acetic acid, 3-methylbutyl ester | CAS-123-92-2 | Acetic acid, isoamyl ester | DTXCID005453 | Isoamyl acetate, >=95%, FCC, FG | ISOAMYL A

Storage

Room temperature

Shipped In

FedEx DG Service

Panoramica

Isoamyl acetate has been identified as one of the main volatile aroma constituents in banana fruit and jackfruit. It is also formed during the fermentation of wine.

Specifications

Sinonimi

3-Methyl-1-butanol acetate | 3-Methyl-1-butanyl acetate | HSDB 1818 | Z135787824 | 3-Methyl butyl ester acetic acid | Acetic acid, 3-methylbutyl ester | CAS-123-92-2 | Acetic acid, isoamyl ester | DTXCID005453 | Isoamyl acetate, >=95%, FCC, FG | ISOAMYL A

Specifiche e purezza

AR, ≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

FedEx DG Service

Grado

AR

Purezza

≥99%

Nomi e identificatori

• Pubchem Sid: 508811920
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508811920
• Sorrisi canonici: CC(C)CCOC(=O)C
• IUPAC Name: 3-methylbutyl acetate
• InChIKey: MLFHJEHSLIIPHL-UHFFFAOYSA-N
• INCHI: 1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
• Isomeri SMILES: CC(C)CCOC(=O)C
• WGK Germania: 1
• RTECS: NS9800000
• Numero UN: 1104
• Gruppo di imballaggio: III
• Peso molecolare: 130.19
• Beilstein: 1744750
• Reaxy-Rn: 1744750
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744750&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Slightly soluble in water; Degree of Solubility in water: 2 g/l 20 °C; Miscible with Ether,Alcohol
• Indice di rifrazione: 1.4
• Punto di infiammabilità (°F): 77 °F
• Punto di infiammabilità (°C): 33℃
• Punto di ebollizione (°C): 142°C
• Punto di fusione (°C): -78°C
• Peso molecolare: 130.180 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 86.900
• 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