Diacetone alcohol - CP, ≥98% , CAS No.123-42-2

CAS: 123-42-2 Cat. No.: D103437 Molecular Weight: 116.16 Beilstein Registry Number: 1740440 EC Number: 204-626-7

GRADE & PURITY CP, ≥98%

Synonyms

Diacetonalkohol(german) | NCGC00249012-01 | 4-01-00-04023 (Beilstein Handbook Reference) | Diacetonalkohol [German] | Q421486 | UN 1148 | UN1148 | Diacetonalcohol [Dutch] | Dimethyl acetonyl carbinol | Tox21_201266 | Diacetone alcohol [UN1148] [Flammable

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Diacetonalkohol(german) | NCGC00249012-01 | 4-01-00-04023 (Beilstein Handbook Reference) | Diacetonalkohol [German] | Q421486 | UN 1148 | UN1148 | Diacetonalcohol [Dutch] | Dimethyl acetonyl carbinol | Tox21_201266 | Diacetone alcohol [UN1148] [Flammable

Specifications & Purity

CP, ≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

CP

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)CC(C)(C)O
• IUPAC Name: 4-hydroxy-4-methylpentan-2-one
• InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
• Isomeric SMILES: CC(=O)CC(C)(C)O
• WGK Germany: 1
• RTECS: SA9100000
• UN Number: 1148
• Packing Group: II
• Molecular Weight: 116.16
• Beilstein: 1740440
• Reaxy-Rn: 1740440
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740440&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Beta-hydroxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Beta-hydroxy ketones
• Alternative Parents: Tertiary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy ketone - Tertiary alcohol - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.
• External Descriptors: Oxygenated hydrocarbons

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: Solubility in water: Completely miscible; Degree of Solubility in water: 1,000 g/l; Miscible with Alcohol,Ether
• Refractive Index: 1.4232
• Flash Point(°F): 136.4 °F - closed cup
• Flash Point(°C): 58 °C - closed cup
• Boil Point(°C): 167.9°C
• Melt Point(°C): -44°C
• Molecular Weight: 116.160 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 94.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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