2,2,4-Trimethyl-1,3-pentanediol - ≥98% , CAS No.144-19-4

CAS: 144-19-4 Cat. No.: T106596 Molecular Weight: 146.23 Beilstein Registry Number: 1698098 EC Number: 205-619-1 PubChem CID: 8946

GRADE & PURITY ≥98%

Synonyms

2,2,4-Trimethylpentane-1,3-diol | Trimethyl-1,3-Pentanediol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 2, 4-Trimethylpentane-1, 3-diol | Trimethyl-1, 3-Pentanediol

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180916
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180916
• Canonical Smiles: CC(C)C(C(C)(C)CO)O
• IUPAC Name: 2,2,4-trimethylpentane-1,3-diol
• InChIKey: JCTXKRPTIMZBJT-UHFFFAOYSA-N
• INCHI: 1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
• Isomeric SMILES: CC(C)C(C(C)(C)CO)O
• WGK Germany: 1
• RTECS: SA1400000
• PubChem CID: 8946
• Molecular Weight: 146.23
• Beilstein: 1698098
• Reaxy-Rn: 1698098

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Secondary alcohols
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
• 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℃
• Boil Point(°C): 228.9°C
• Melt Point(°C): 46-55°C
• Molecular Weight: 146.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 146.131 Da
• Monoisotopic Mass: 146.131 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 97.400
• 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