1,3-Butanediol, 2-(hydroxymethyl)- - ≥98% , CAS No.67953-02-0

CAS: 67953-02-0 Cat. No.: B1285928 Summenformel: C₅H₁₂O₃ Molekulargewicht: 120.15 EG-Nummer: 267-939-8

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

CC(C(CO)CO)O

IUPAC Name

2-(hydroxymethyl)butane-1,3-diol

InChIKey

BTAREPMBYAAWOX-UHFFFAOYSA-N

INCHI

1S/C5H12O3/c1-4(8)5(2-6)3-7/h4-8H,2-3H2,1H3

Molekulargewicht

120.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 120.150 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 120.079 Da
• Monoisotopic Mass: 120.079 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 51.600
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 67953-02-0, the molecular formula is C5H12O3, and the molecular weight is 120.15 g/mol. InChIKey BTAREPMBYAAWOX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.