3′-Allyl-4′-hydroxyacetophenone - ≥97% , CAS No.1132-05-4

CAS: 1132-05-4 Cat. No.: A166001 분자식: C₁₁H₁₂O₂ 분자량: 176.21 EC 번호: 625-173-5

등급 & 순도 ≥97%

Synonyms

FT-0614894 | Ethanone,1-[4-hydroxy-3-(2-propen-1-yl)phenyl]- | 1-(3-Allyl-4-hydroxyphenyl)ethanone # | NSC89796 | NSC-89796 | 3/'-Allyl-4/'-hydroxyacetophenone | A803027 | 3'-Allyl-4'-hydroxyacetophenone, 97% | Ethanone, 1-(4-hydroxy-3-(2-propenyl)phenyl)

Storage

Room temperature

Shipped In

Normal

사양

동의어

FT-0614894 | Ethanone,1-[4-hydroxy-3-(2-propen-1-yl)phenyl]- | 1-(3-Allyl-4-hydroxyphenyl)ethanone # | NSC89796 | NSC-89796 | 3/'-Allyl-4/'-hydroxyacetophenone | A803027 | 3'-Allyl-4'-hydroxyacetophenone, 97% | Ethanone, 1-(4-hydroxy-3-(2-propenyl)phenyl)

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

Pubchem Sid

504758178

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758178

정식 스마일

CC(=O)C1=CC(=C(C=C1)O)CC=C

IUPAC Name

1-(4-hydroxy-3-prop-2-enylphenyl)ethanone

InChIKey

XVTCWUFLNLZPEJ-UHFFFAOYSA-N

INCHI

1S/C11H12O2/c1-3-4-10-7-9(8(2)12)5-6-11(10)13/h3,5-7,13H,1,4H2,2H3

이성체 SMILES

CC(=O)C1=CC(=C(C=C1)O)CC=C

WGK 독일

3

분자량

176.21

Reaxy-Rn

1867257

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1867257&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: Acetophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - 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

화학 및 물리적 특성

• 녹는점(°C): 115-119°C
• 분자량: 176.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 176.084 Da
• Monoisotopic Mass: 176.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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