2,3-Butanediol

Product Information

Molecular Formula:
C4H10O2
Molecular Weight:
90.12
Description
2,3-Butanediol (CAS# 513-85-9) is occurring naturally in cocoa butter, in the roots of Ruta graveolens, sweet corn, and in rotten mussels. It is used in the resolution of carbonyl compounds in gas chromatography.
Synonyms
butane-2,3-diol
IUPAC Name
butane-2,3-diol
Canonical SMILES
CC(C(C)O)O
InChI
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
InChI Key
OWBTYPJTUOEWEK-UHFFFAOYSA-N
Boiling Point
182 °C
Melting Point
25 °C (lit.)
Flash Point
185.0 °CF
Purity
> 97.0 % (GC)
Density
0.995 g/cm3
Solubility
water, 1.00E+06 mg/L @ 20 °C (exp)
Appearance
Colorless to light yellow clear liquid
Application
Used in resins, as a solvent for dyes, as a blending agent, and as a crosslinking agent for naphthalene-1,5-diisocyanate in the production of specific hard-rubber products.
Storage
Store in a cool, dry place. Keep container closed when not in use.
Refractive Index
n20/D 1.433 (lit.)
Stability
Stable. Combustible. Incompatible with strong oxidizing agents, acid anhydrides, acid chlorides, chloroformates, reducing agents.
LogP
-0.25200
Vapor Pressure
0.24 [mmHg]
Henry's Law Constant
2.88X10-8 atm-cu m/mol at 25 °C (est)
Decomposition
Hazardous decomposition products formed under fire conditions - carbon oxides
Dissociation Constants
pKa = 14.9 at 25 °C; Kb = 0.33 at 25 °C, aqueous HCl
Odor
Odorless

Safety Information

Precautionary Statement
P210, P280, P370+P378, P403, and P501
Signal Word
Warning

Computed Properties

XLogP3
-0.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
90.068079557 g/mol
Monoisotopic Mass
90.068079557 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
6
Formal Charge
0
Complexity
30.5
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
EP-2837667-A2 One-component amino resin coating composition 2014-09-29
EP-2952498-A1 Dehydration of 2,3-butanediole 2014-08-11
EP-2808354-A1 Fast drying, hard elastic, scratch-proof and resistant coating compositions 2014-08-08
US-2015375053-A1 Golf ball 2014-06-30
US-2015375054-A1 Golf ball 2014-06-27
US-2015376331-A1 Polymers, co-polymers, and monomers using co2 as a reagent 2014-06-26
WO-2015199541-A1 Fertilizer comprising bacteria and protozoa. 2014-06-26
WO-2015200852-A2 Plant-endophyte combinations and uses therefor 2014-06-26
EP-2960308-A1 Ink, inkjet recording method, ink cartridge, recorded matter, and inkjet recording device 2014-06-24
US-2015368492-A1 Ink, inkjet recording method, ink cartridge, recorded matter, and inkjet recording device 2014-06-24

Literatures

PMID Publication Date Title Journal
23295224 2013-02-25 Biocatalytic production of alpha-hydroxy ketones and vicinal diols by yeast and human aldo-keto reductases Chemico-biological interactions
22980827 2012-12-15 Volatile composition of partially fermented wines elaborated from sun dried Pedro Ximénez grapes Food chemistry
22980845 2012-12-15 Climatic factors directly impact the volatile organic compound fingerprint in green Arabica coffee bean as well as coffee beverage quality Food chemistry
22832943 2012-11-01 Inhibition of acetate accumulation leads to enhanced production of (R,R)-2,3-butanediol from glycerol in Escherichia coli Journal of industrial microbiology & biotechnology
22989651 2012-11-01 Enhanced fed-batch fermentation of 2,3-butanediol by Paenibacillus polymyxa DSM 365 Bioresource technology
22579521 2012-10-01 Thermal expansion of the cryoprotectant cocktail DP6 combined with synthetic ice modulators in presence and absence of biological tissues Cryobiology
22684326 2012-10-01 Co-production of 3-hydroxypropionic acid and 1,3-propanediol from glycerol using resting cells of recombinant Klebsiella pneumoniae J2B strain overexpressing aldehyde dehydrogenase Applied microbiology and biotechnology
22714279 2012-10-01 Metabolic engineering of Bacillus subtilis for enhanced production of acetoin Biotechnology letters
22802446 2012-10-01 Activation of NK cell cytotoxicity by the natural compound 2,3-butanediol Journal of leukocyte biology
22858472 2012-10-01 Pretreatment based on two-step steam explosion combined with an intermediate separation of fiber cells--optimization of fermentation of corn straw hydrolysates Bioresource technology
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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