(±)-1,3-Butanediol - ≥99.5%,H2O≤0.5% , CAS No.107-88-0

CAS: 107-88-0 Cat. No.: B1506736 Formula: C₄H₁₀O₂ Molecular Weight: 90.12 Beilstein Registry Number: 1731276 EC Number: 203-529-7

GRADE & PURITY ≥99.5%, H2O≤0.5%

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

A building block for proteomics research

Specifications

Specifications & Purity

≥99.5%,H2O≤0.5%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: CC(CCO)O
• IUPAC Name: butane-1,3-diol
• InChIKey: PUPZLCDOIYMWBV-UHFFFAOYSA-N
• INCHI: 1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
• Isomeric SMILES: CC(CCO)O
• WGK Germany: 1
• RTECS: EK0440000
• Molecular Weight: 90.12
• Beilstein: 1731276
• Reaxy-Rn: 1718945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1718945&ln=

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: a glycol

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

• Solubility: Solubility in water: soluble Solubility in other solvents: soluble in acetone, methyl ethyl ketone, ethanol slightly soluble in ether practically insoluble in aliphatic hydrocarbons, benzene, toluene and CCl4.
• Sensitivity: Hygroscopic
• x_refractive_index: 1.44
• x_flash_point_drop_fahrenheit: 251.6℉
• x_flash_point_drop_centigrade: 122℃
• x_boil_point_char: 207°C
• x_melt_point_char: -50℃
• Molecular Weight: 90.120 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 90.0681 Da
• Monoisotopic Mass: 90.0681 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 28.700
• 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