3-Propylphenol - ≥98% , CAS No.621-27-2

CAS: 621-27-2 Cat. No.: P479256 Formule: C₉H₁₂O Poids moléculaire: 136.19 Numéro CE: 210-675-5 PubChem CID: 69302

GRADE & PURITY ≥98%

Synonyms

Phenol, 3-propyl- | EINECS 210-675-5 | m-Propylphenol | NSC 46998 | NSC46998 | NSC-46998 | Q27261643 | 3-n-Propylphenol | SCHEMBL216654 | UNII-593R721CIC | AKOS006230617 | DTXSID10211145 | 3-Propylphenol, AldrichCPR | FT-0649789 | MFCD01632130 | A868549 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

Phenol, 3-propyl- | EINECS 210-675-5 | m-Propylphenol | NSC 46998 | NSC46998 | NSC-46998 | Q27261643 | 3-n-Propylphenol | SCHEMBL216654 | UNII-593R721CIC | AKOS006230617 | DTXSID10211145 | 3-Propylphenol, AldrichCPR | FT-0649789 | MFCD01632130 | A868549 |

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CCCC1=CC(=CC=C1)O
• IUPAC Name: 3-propylphenol
• InChIKey: MPWGZBWDLMDIHO-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7,10H,2,4H2,1H3
• Isomères SMILES: CCCC1=CC(=CC=C1)O
• PubChem CID: 69302
• Poids moléculaire: 136.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 136.190 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 136.089 Da
• Monoisotopic Mass: 136.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 90.700
• 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