5-(2-Methyloctan-2-yl)benzene-1,3-diol - ≥98% , CAS No.56469-10-4

CAS: 56469-10-4 Cat. No.: M193966 Molecular Weight: 236.35 EC Number: 260-193-4

GRADE & PURITY ≥98%

Synonyms

1,3-Benzenediol, 5-(1,1-dimethylheptyl)- | SCHEMBL69123 | A8096 | 5-(1,1-Dimethylheptyl)resorcino | D5527 | AM20040729 | 5-(1,1-DIMETHYLHEPTYL)-1,3-BENZENEDIOL | 5-(1,1-dimethylheptyl)-resorcin | MB02548 | FT-0600848 | SS-4366 | 5-(1',1'-DIMETHYLHEPTYL)RE

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3-Benzenediol, 5-(1, 1-dimethylheptyl)- | SCHEMBL69123 | A8096 | 5-(1, 1-Dimethylheptyl)resorcino | D5527 | AM20040729 | 5-(1, 1-DIMETHYLHEPTYL)-1, 3-BENZENEDIOL | 5-(1, 1-dimethylheptyl)-resorcin | MB02548 | FT-0600848 | SS-4366 | 5-(1', 1'-DIMETHYLHEPTYL)RE

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186675
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186675
• Canonical Smiles: CCCCCCC(C)(C)C1=CC(=CC(=C1)O)O
• IUPAC Name: 5-(2-methyloctan-2-yl)benzene-1,3-diol
• InChIKey: GWBGUJWRDDDVBI-UHFFFAOYSA-N
• INCHI: 1S/C15H24O2/c1-4-5-6-7-8-15(2,3)12-9-13(16)11-14(17)10-12/h9-11,16-17H,4-8H2,1-3H3
• Isomeric SMILES: CCCCCCC(C)(C)C1=CC(=CC(=C1)O)O
• Molecular Weight: 236.35
• Reaxy-Rn: 2270790
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2270790&ln=

Taxonomic Classification

Taxonomy Tree

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

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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Boil Point(°C): 163 °C/0.5 mmHg
• Melt Point(°C): 94 °C
• Molecular Weight: 236.350 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 236.178 Da
• Monoisotopic Mass: 236.178 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 203.000
• 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