3-(4-(2-Methoxyethyl)phenoxy)propane-1，2-diol - ≥97% , CAS No.62572-90-1

CAS: 62572-90-1 Cat. No.: P727370 Molecular Weight: 226.27 EC Number: 641-528-7 PubChem CID: 13186849

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COCCC1=CC=C(C=C1)OCC(CO)O
• IUPAC Name: 3-[4-(2-methoxyethyl)phenoxy]propane-1,2-diol
• InChIKey: MELFVOGWPJFQBB-UHFFFAOYSA-N
• INCHI: 1S/C12H18O4/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,13-14H,6-9H2,1H3
• Isomeric SMILES: COCCC1=CC=C(C=C1)OCC(CO)O
• PubChem CID: 13186849
• Molecular Weight: 226.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Tyrosols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Tyrosols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tyrosols and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Secondary alcohols 1,2-diols Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosol derivative - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Secondary alcohol - 1,2-diol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol 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

Chemical and Physical Properties

• Molecular Weight: 226.270 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 226.121 Da
• Monoisotopic Mass: 226.121 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 166.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1