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

CAS: 513-86-0 Cat. No.: A109411 Summenformel: C₄H₈O₂ Molekulargewicht: 88.11 Beilstein Registry Number: 385636 EG-Nummer: 208-174-1

QUALITÄT & REINHEIT 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

Spezifikationen

Synonyme

3-hydroxy-2-butanone | acetylmethylcarbinol

Spezifikationen & Reinheit

analytical standard, monopolymer

Storage

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

Verschickt in

Wet ice,FedEx DG Service

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Analytischer Standard

Namen und Kennungen

Pubchem Sid

508811787

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

CC(C(=O)C)O

WGK Deutschland

1

RTECS

EL8790000

UN-Nummer

2621(liquid)1325(solid dimer)

Verpackungsgruppe

III

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Miscible with water, propylene glycol and alcohol. Slightly miscible with ether, petroleum ether. Immiscible with fatty oils and vegetable oil.
• Empfindlichkeit: Light sensitive；Air sensitive
• Brechungsindex: 1.417
• Flammpunkt (°F): 118.4 °F
• Flammpunkt (°C): 47°C
• Siedepunkt (°C): 148°C
• Schmelzpunkt (°C): 15°C
• Molekulargewicht: 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