GRADE & PURITY ≥95%

Synonyms

2,5-Bis(1-Methylethyl)-Phenol | St5443661 | 2,5-DIISOPROPYLPHENOL | Propofol impurity 1 | Dimethoate D6 (O,O dimethyl D6) | Propofol EP Impurity D | 2,5-bis(1-methylethyl)phenol

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

2, 5-Bis(1-Methylethyl)-Phenol | St5443661 | 2, 5-DIISOPROPYLPHENOL | Propofol impurity 1 | Dimethoate D6 (O, O dimethyl D6) | Propofol EP Impurity D | 2, 5-bis(1-methylethyl)phenol

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(C=C1)C(C)C)O
• IUPAC Name: 2,5-di(propan-2-yl)phenol
• InChIKey: VFNUNYPYULIJSN-UHFFFAOYSA-N
• INCHI: 1S/C12H18O/c1-8(2)10-5-6-11(9(3)4)12(13)7-10/h5-9,13H,1-4H3
• Isomeric SMILES: CC(C)C1=CC(=C(C=C1)C(C)C)O
• PubChem CID: 93189
• Molecular Weight: 178.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 178.270 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 178.136 Da
• Monoisotopic Mass: 178.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 151.000
• 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