4'-Hydroxyheptanophenone - ≥98% , CAS No.14392-72-4

CAS: 14392-72-4 Cat. No.: H156989 분자식: C₁₃H₁₈O₂ 분자량: 206.29 EC 번호: 679-992-8

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1751770 | AC-11539 | DTXSID40342072 | 4`-Hydroxyheptanophenone | 4'-Hydroxy Heptanophenone | FT-0637072 | p-hydroxyheptanophenone | MFCD00191523 | BDBM50189958 | 1-(4-Hydroxyphenyl)-1-heptanone, AldrichCPR | 1-(4-hydroxyphenyl)heptan-1-one | AS-123

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

SCHEMBL1751770 | AC-11539 | DTXSID40342072 | 4`-Hydroxyheptanophenone | 4'-Hydroxy Heptanophenone | FT-0637072 | p-hydroxyheptanophenone | MFCD00191523 | BDBM50189958 | 1-(4-Hydroxyphenyl)-1-heptanone, AldrichCPR | 1-(4-hydroxyphenyl)heptan-1-one | AS-123

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• Pubchem Sid: 488190406
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190406
• 정식 스마일: CCCCCCC(=O)C1=CC=C(C=C1)O
• IUPAC Name: 1-(4-hydroxyphenyl)heptan-1-one
• InChIKey: MAZPQHJYGKZQEA-UHFFFAOYSA-N
• INCHI: 1S/C13H18O2/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,14H,2-6H2,1H3
• 이성체 SMILES: CCCCCCC(=O)C1=CC=C(C=C1)O
• 분자량: 206.29
• Reaxy-Rn: 2048116
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048116&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: Butyrophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 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

작용 메커니즘

화학 및 물리적 특성

• 끓는점(°C): 220 °C/15 mmHg
• 녹는점(°C): 92.0 to 95.0 °C
• 분자량: 206.280 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 206.131 Da
• Monoisotopic Mass: 206.131 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 181.000
• 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