Benzoin Isobutyl Ether - ≥94%(GC) , CAS No.22499-12-3

CAS: 22499-12-3 Cat. No.: B152114 Molecular Weight: 268.36 EC Number: 245-039-6

GRADE & PURITY ≥94%(GC)

Synonyms

2-(2-methylpropoxy)-1,2-di(phenyl)ethanone | DTXSID6051485 | Q27237309 | 2-Isobutoxy-2-phenylacetophenone | MFCD00008933 | 2-(2-methylpropoxy)-1,2-diphenylethanone | 2-Isobutoxy-1,2-diphenylethanone # | SCHEMBL50307 | 0WOK8H9226 | Vicure 10 | JMVZGKVGQDHW

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(2-methylpropoxy)-1, 2-di(phenyl)ethanone | DTXSID6051485 | Q27237309 | 2-Isobutoxy-2-phenylacetophenone | MFCD00008933 | 2-(2-methylpropoxy)-1, 2-diphenylethanone | 2-Isobutoxy-1, 2-diphenylethanone # | SCHEMBL50307 | 0WOK8H9226 | Vicure 10 | JMVZGKVGQDHW

Specifications & Purity

≥94%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥94%(GC)

Names and Identifiers

• Pubchem Sid: 488186642
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186642
• Canonical Smiles: CC(C)COC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2
• IUPAC Name: 2-(2-methylpropoxy)-1,2-diphenylethanone
• InChIKey: JMVZGKVGQDHWOI-UHFFFAOYSA-N
• INCHI: 1S/C18H20O2/c1-14(2)13-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,14,18H,13H2,1-2H3
• Isomeric SMILES: CC(C)COC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2
• RTECS: KM5782265
• Molecular Weight: 268.36
• Reaxy-Rn: 1984819
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1984819&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes
      • Subclass Benzoins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Benzoins
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoins
• Alternative Parents: Alkyl-phenylketones Benzylethers Benzoyl derivatives Aryl alkyl ketones Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoin - Alkyl-phenylketone - Phenylketone - Benzylether - Benzoyl - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Ketone - Ether - Dialkyl ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.
• External Descriptors: Not available

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

• Sensitivity: Air Sensitive
• Refractive Index: 1.55
• Flash Point(°F): 85°C(lit.)
• Flash Point(°C): 85°C(lit.)
• Boil Point(°C): 133 °C/0.5 mmHg
• Melt Point(°C): 23 °C
• Molecular Weight: 268.300 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 268.146 Da
• Monoisotopic Mass: 268.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 286.000
• 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