[8]-Paradol - ≥97% , CAS No.27113-23-1

CAS: 27113-23-1 Cat. No.: P1306878 Formule: C₁₉H₃₀O₃ Poids moléculaire: 306.4

QUALITÉ & PURETÉ ≥97%

Storage

Room temperature

Shipped In

Normal

Spécifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

CCCCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

InChIKey

TYQRTQZWHUXDLG-UHFFFAOYSA-N

INCHI

1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3

Poids moléculaire

306.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Paradols
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Paradol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as paradols. These are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 306.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 306.219 Da
• Monoisotopic Mass: 306.219 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 290.000
• 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