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(±)-1,3-Butanediol - analytical standard, high purity , CAS No.107-88-0
Basic Description
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- | BUTYLEN
Specifications & Purity
analytical standard
Shipped In
Normal
Grade
analytical standard
Product Description
A building block for proteomics research
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
butane-1,3-diol
INCHI
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChIKey
PUPZLCDOIYMWBV-UHFFFAOYSA-N
Smiles
CC(CCO)O
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
Refractive Index
1.44
Flash Point(°F)
122℃
Flash Point(°C)
122℃
Boil Point(°C)
207°C
Melt Point(°C)
-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
Citations of This Product
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31 Citations
C2512075