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

CAS: 513-86-0 Cat. No.: A109410 Molecular Weight: 88.11 Beilstein Registry Number: 385636 EC Number: 208-174-1

GRADE & PURITY ≥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

Overview

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.

Specifications

Synonyms

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

Specifications & Purity

≥97%, May exist as crystalline dimer

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(C(=O)C)O
• WGK Germany: 1
• RTECS: EL8790000
• UN Number: 2621(liquid)1325(solid dimer)
• Packing Group: III
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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

Chemical and Physical Properties

• Solubility: Miscible with water, propylene glycol and alcohol. Slightly miscible with ether, petroleum ether. Immiscible with fatty oils and vegetable oil.
• Sensitivity: Light & Air Sensitive;Moisture sensitive
• Refractive Index: 1.417
• Flash Point(°F): 118.4 °F
• Flash Point(°C): 47°C
• Boil Point(°C): 148°C
• Melt Point(°C): 15°C
• Molecular Weight: 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

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