2-Methoxyphenylacetone - ≥96%(GC) , CAS No.5211-62-1

CAS: 5211-62-1 Cat. No.: M137623 Formula: C₁₀H₁₂O₂ Molecular Weight: 164.2 Beilstein Registry Number: 8(3)397 EC Number: 226-008-6

GRADE & PURITY ≥96%(GC)

Synonyms

o-Methoxyphenylaceton | 1-(2-methoxyphenyl)propan-2-one | C38517JK47 | o-Methoxy phenyl acetone | (2-methoxyphenyl)acetone | EINECS 226-008-6 | 2-Acetonylanisole | 2-Propanone, 1-(2-methoxyphenyl)- | UNII-C38517JK47 | 2-Methoxyphenylacetone | o-Anisylacet

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

o-Methoxyphenylaceton | 1-(2-methoxyphenyl)propan-2-one | C38517JK47 | o-Methoxy phenyl acetone | (2-methoxyphenyl)acetone | EINECS 226-008-6 | 2-Acetonylanisole | 2-Propanone, 1-(2-methoxyphenyl)- | UNII-C38517JK47 | 2-Methoxyphenylacetone | o-Anisylacet

Specifications & Purity

≥96%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 528775848
• Canonical Smiles: CC(=O)CC1=CC=CC=C1OC
• IUPAC Name: 1-(2-methoxyphenyl)propan-2-one
• InChIKey: GMBFNZCPZFVKAT-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-8(11)7-9-5-3-4-6-10(9)12-2/h3-6H,7H2,1-2H3
• Isomeric SMILES: CC(=O)CC1=CC=CC=C1OC
• Molecular Weight: 164.2
• Beilstein: 8(3)397
• Reaxy-Rn: 2502308
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2502308&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Ketone - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Refractive Index: 1.52
• Boil Point(°C): 130 °C/10 mmHg
• Molecular Weight: 164.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 154.000
• 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