Butyl acetate - Standard for GC, ≥99.7%(GC) , CAS No.123-86-4

CAS: 123-86-4 Cat. No.: B116224 Fórmula: C₆H₁₂O₂ Peso molecular: 116.16 Beilstein Registry Number: 1741921 Número CE: 204-658-1

GRADE & PURITY Standard for GC, ≥99.7%(GC)

Synonyms

Butyl acetate, United States Pharmacopeia (USP) Reference Standard | EINECS 204-658-1 | UNII-464P5N1905 | BUTYL ACETATE [USP-RS] | J-519958 | InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H | Butile(acetati di) | Butyl acetate, ampule of 100 mg | Q-200771 |

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Specifications

Sinónimos

Butyl acetate, United States Pharmacopeia (USP) Reference Standard | EINECS 204-658-1 | UNII-464P5N1905 | BUTYL ACETATE [USP-RS] | J-519958 | InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H | Butile(acetati di) | Butyl acetate, ampule of 100 mg | Q-200771 |

Especificações e pureza

Standard for GC, ≥99.7%(GC)

Condições de armazenamento de armazenamento

Room temperature,Desiccated

Enviado em

FedEx DG Service

Grau

Standard for GC

Pureza

≥99.7%(GC)

Nomes e identificadores

Pubchem Sid

508811896

Sorrisos canónicos

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

SMILES isoméricas

CCCCOC(=O)C

WGK Alemanha

1

RTECS

AF7350000

Número UN

1123

Grupo de embalagem

III

Peso molecular

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
    • 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
• Descrição: 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

Alvos associados (humanos)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Slightly soluble in water; Can be mixed with alcohol and ether
• Índice de refração: 1.395
• Ponto de inflamação (°F): 80.6 °F - closed cup
• Ponto de inflamação (°C): 27 °C - closed cup
• Ponto de ebulição (°C): 126°C
• Ponto de fusão (°C): -78°C
• Peso molecular: 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