Acetoin - ≥97%, May exist as crystalline dimer , CAS No.513-86-0

CAS: 513-86-0 Cat. No.: A109410 Formule: C₄H₈O₂ Poids moléculaire: 88.11 Beilstein Registry Number: 385636 Numéro CE: 208-174-1

QUALITÉ & PURETÉ ≥97%, May exist as crystalline dimer

Synonyms

Acetylmethylcarbinol (May exist as crystalline dimer)|3-Hydroxy-2-butanone (May exist as crystalline dimer)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Vue d’ensemble

Acetoin is a volatile compound widely employed as flavour and fragrance compound in foods, cigarettes, cosmetics, detergents, chemical synthesis, plant growth promoters and biological pest controls.Acetoin is the main extracellular product of Bacilus subtilis grown on glucose and other fermentable carbon sources.It contributes to the aroma and flavor associated with alcoholic beverages. Production of acetoin by wine yeast fermentation has been reported.Acetoin is naturally present in buttery foods such as beer, butter and cheese.Determination of diacetyl and acetoin to evaluate the workplace exposures at a popcorn processing facility has been reported. Acetoin is an acyloin derivative. In the presence of light and moisture it transforms into a white colored solid dimer. It is formed by the reduction of diacetyl.It has been synthesized from acetaldehyde.

Spécifications

Synonymes

Acetylmethylcarbinol (May exist as crystalline dimer) | 3-Hydroxy-2-butanone (May exist as crystalline dimer)

Spécifications et pureté

≥97%, May exist as crystalline dimer

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice,FedEx DG Service

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Pubchem Sid

508811786

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811786

Sourires canoniques

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

Isomères SMILES

CC(C(=O)C)O

WGK Allemagne

1

RTECS

EL8790000

Numéro ONU

2621(liquid)1325(solid dimer)

Groupe d'emballage

III

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Miscible with water, propylene glycol and alcohol. Slightly miscible with ether, petroleum ether. Immiscible with fatty oils and vegetable oil.
• Sensibilité: Light & Air Sensitive;Moisture sensitive
• Indice de réfraction: 1.417
• Point d'éclair (°F): 118.4 °F
• Point d'éclair (°C): 47°C
• Point d'ébullition (°C): 148°C
• Point de fusion (°C): 15°C
• Poids moléculaire: 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