Acetoin - analytical standard, monopolymer , CAS No.513-86-0

CAS: 513-86-0 Cat. No.: A109411 Fórmula: C₄H₈O₂ Peso molecular: 88.11 Beilstein Registry Number: 385636 Número CE: 208-174-1

GRAU & PUREZA Analytical standard, monopolymer

Synonyms

3-hydroxy-2-butanone|acetylmethylcarbinol

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice,FedEx DG Service

Especificações

Sinónimos

3-hydroxy-2-butanone | acetylmethylcarbinol

Especificações e pureza

analytical standard, monopolymer

Condições de armazenamento de armazenamento

Store at 2-8°C,Protected from light,Argon charged

Enviado em

Wet ice,FedEx DG Service

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Padrão analítico

Nomes e identificadores

Pubchem Sid

508811787

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811787

Sorrisos canónicos

CC(C(=O)C)O

IUPAC Name

3-hydroxybutan-2-one

InChIKey

ROWKJAVDOGWPAT-UHFFFAOYSA-N

INCHI

1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

SMILES isoméricas

CC(C(=O)C)O

WGK Alemanha

1

RTECS

EL8790000

Número UN

2621(liquid)1325(solid dimer)

Grupo de embalagem

III

Peso molecular

88.11

Beilstein

385636

Reaxy-Rn

385636

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385636&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyloins
• Alternative Parents: Alpha-hydroxy ketones Secondary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyloin - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.
• External Descriptors: acetoin

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

Propriedades químicas e físicas

• Solubilidade: Miscible with water, propylene glycol and alcohol. Slightly miscible with ether, petroleum ether. Immiscible with fatty oils and vegetable oil.
• Sensibilidade: Light sensitive；Air sensitive
• Índice de refração: 1.417
• Ponto de inflamação (°F): 118.4 °F
• Ponto de inflamação (°C): 47°C
• Ponto de ebulição (°C): 148°C
• Ponto de fusão (°C): 15°C
• Peso molecular: 88.110 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 88.0524 Da
• Monoisotopic Mass: 88.0524 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 58.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1