(±)-1,3-Butanediol - ≥99%, used for In the preparation of 6-methoxy-2-benzoxazolinone via the condensation reaction of 2-hydroxy-4-methoxyphenylammonium chloride with urea, (±)-1,3-butanediol can serve as a solvent. It can also react with carboxylic acids

CAS: 107-88-0 Cat. No.: B111016 Formula: C₄H₁₀O₂ Molecular Weight: 90.12 Beilstein Registry Number: 1731276 EC Number: 203-529-7

GRADE & PURITY ≥99%

Synonyms

1,3-BUTYLENE GLYCOL [FCC] | ShiZhenTaiYiTang Moxibustion Patch | .beta.-Butylene glycol | 1,3-Butylene glycol | AI3-11077 | F8880-3340 | FT-0605126 | (R)-1,3-butanediol | 1,3-butane diol | 1,3-Butanodiol | AKOS000119043 | B0679 | BUTANEDIOL,1,3- | 1,3-Dih

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

It is soluble in water, acetone, methyl ethyl ketone, ethanol, dibutyl phthalate, and castor oil, but almost insoluble in aliphatic hydrocarbons, benzene, toluene, carbon tetrachloride, ethanolamines, mineral oil, and flaxseed oil. It can dissolve nylon when heated and partially dissolve shellac and rosin. Due to its high boiling point, it is prone to oxidation by air during distillation under normal pressure, so vacuum distillation is recommended. It is odorless with a slightly bitter-sweet taste. Highly hygroscopic, it can absorb up to 12.5% of its own weight in moisture (at 50% relative humidity) and even 38.5% (at 80% relative humidity).

Specifications

Synonyms

1,3-BUTYLENE GLYCOL [FCC] | ShiZhenTaiYiTang Moxibustion Patch | .beta.-Butylene glycol | 1,3-Butylene glycol | AI3-11077 | F8880-3340 | FT-0605126 | (R)-1,3-butanediol | 1,3-butane diol | 1,3-Butanodiol | AKOS000119043 | B0679 | BUTANEDIOL,1,3- | 1,3-Dih

Specifications & Purity

≥99%

Application

In the preparation of 6-methoxy-2-benzoxazolinone via the condensation reaction of 2-hydroxy-4-methoxyphenylammonium chloride with urea, (±)-1,3-butanediol can serve as a solvent. It can also react with carboxylic acids in the presence of trimethylchloros

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488180601

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180601

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