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

CAS: 513-86-0 Cat. No.: A109411 Formule: C₄H₈O₂ Poids moléculaire: 88.11 Beilstein Registry Number: 385636 Numéro CE: 208-174-1

QUALITÉ & PURETÉ 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

Spécifications

Synonymes

3-hydroxy-2-butanone | acetylmethylcarbinol

Spécifications et pureté

analytical standard, monopolymer

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,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.

Grade

Analytical standard

Noms et identifiants

Pubchem Sid

508811787

Pubchem Sid Url

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

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 sensitive；Air 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