3-Pentadecylphenol - ≥90%(mixture of isomers) , CAS No.501-24-6

CAS: 501-24-6 Cat. No.: P1373804 Formula: C₂₁H₃₆O Molecular Weight: 304.52 EC Number: 207-921-9

GRADE & PURITY ≥90%(mixture of isomers)

Synonyms

1-Hydroxy-3-pentadecylbenzene | Hydroginkgol | DTXSID9060108 | Cyclogallipharaol | Tetrahydro-Anacardol | 2-Deoxy-urushiol I | m-Pentadecylphenol | AKOS015916272 | Cardanol C15:0 | PTFIPECGHSYQNR-UHFFFAOYSA- | EINECS 207-921-9

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1-Hydroxy-3-pentadecylbenzene | Hydroginkgol | DTXSID9060108 | Cyclogallipharaol | Tetrahydro-Anacardol | 2-Deoxy-urushiol I | m-Pentadecylphenol | AKOS015916272 | Cardanol C15:0 | PTFIPECGHSYQNR-UHFFFAOYSA- | EINECS 207-921-9

Specifications & Purity

≥90%(mixture of isomers)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥90%(mixture of isomers)

Names and Identifiers

Canonical Smiles

CCCCCCCCCCCCCCCC1=CC(=CC=C1)O

IUPAC Name

3-pentadecylphenol

InChIKey

PTFIPECGHSYQNR-UHFFFAOYSA-N

INCHI

1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3

Isomeric SMILES

CCCCCCCCCCCCCCCC1=CC(=CC=C1)O

WGK Germany

3

Molecular Weight

304.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted 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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 232°C/8mmHg(lit.)
• Melt Point(°C): 50 °C
• Molecular Weight: 304.500 g/mol
• XLogP3: 9.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 14
• Exact Mass: 304.277 Da
• Monoisotopic Mass: 304.277 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 226.000
• 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