2'-Methylpropiophenone - ≥97% , CAS No.2040-14-4

CAS: 2040-14-4 Cat. No.: M182612 분자식: C₁₀H₁₂O 분자량: 148.2 EC 번호: 815-280-7

GRADE & PURITY ≥97%

Synonyms

InChI=1/C10H12O/c1-3-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H | 1-(2-Methylphenyl)-1-propanone # | NCIOpen2_002142 | 1-(o-tolyl)propan-1-one | 2'-Methylpropiophenone | 1-Propanone, 1-(methylphenyl)- | MFCD05663689 | SCHEMBL364889 | 1-(o-Tolyl)-1-propanone | 1

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

개요

Application：

2'-Methylpropiophenone can be used for volatile component analysis in infant formula using SPME coupled with GCxGC-TOFMS.

Specifications

동의어

InChI=1/C10H12O/c1-3-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H | 1-(2-Methylphenyl)-1-propanone # | NCIOpen2_002142 | 1-(o-tolyl)propan-1-one | 2'-Methylpropiophenone | 1-Propanone, 1-(methylphenyl)- | MFCD05663689 | SCHEMBL364889 | 1-(o-Tolyl)-1-propanone | 1

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥97%

이름과 식별자

• Pubchem Sid: 488189148
• 정식 스마일: CCC(=O)C1=CC=CC=C1C
• IUPAC Name: 1-(2-methylphenyl)propan-1-one
• InChIKey: VQHKICGSBBPFFJ-UHFFFAOYSA-N
• INCHI: 1S/C10H12O/c1-3-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
• 이성체 SMILES: CCC(=O)C1=CC=CC=C1C
• 분자량: 148.2
• Reaxy-Rn: 2040716
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040716&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Toluenes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Aryl alkyl ketone - Benzoyl - Toluene - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

화학 및 물리적 특성

• 용해성: Chloroform (Sparingly), Methanol (Slightly)
• 분자량: 148.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 148.089 Da
• Monoisotopic Mass: 148.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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