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

CAS: 107-88-0 Cat. No.: B1506736 分子式: C₄H₁₀O₂ 分子量: 90.12 Beilstein Registry Number: 1731276 EC番号: 203-529-7

GRADE & PURITY ≥99.5%, H2O≤0.5%

Storage

Room temperature,Argon charged

Shipped In

Normal

概要

A building block for proteomics research

Specifications

仕様と純度

≥99.5%,H2O≤0.5%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥99.5%

名前と識別子

カノニカル・スマイル

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

異性体SMILES

CC(CCO)O

WGKドイツ

1

RTECS

EK0440000

分子量

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
    • 分類 Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: 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.
• 感度: Hygroscopic
• 屈折率: 1.44
• 引火点（°F）: 251.6℉
• 引火点（°C）: 122℃
• 沸点（°C）: 207°C
• 融点（°C）: -50℃
• 分子量: 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