1,3-Butanediol

Product Information

Molecular Formula:
C4H10O2
Molecular Weight:
90.12
Description
(±)-1,3-Butanediol may be used as a solvent in the preparation of 6-methoxy-2-benzoxazolinone via condensation reaction between 2-hydroxy-4-methoxyphenyJarnmonium chloride and urea. It can also react with carboxylic acids to form the corresponding chlorohydrin esters in the presence of chlorotrimethylsilane.
Synonyms
Butylene Glycol; 1,3-Butandiol; 1,3-Butanodiol; 1,3-butylene; 1,3-Butylenglykol; 1,3-Dihydroxybotane; 1-Methyl-1,3-propanediol; 1,3-butylene glycol; β-butylene glycol; methyltrimethylene glycol; (±)-Butane-1,3-diol; NSC 402145
IUPAC Name
butane-1,3-diol
Canonical SMILES
CC(CCO)O
InChI
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChI Key
PUPZLCDOIYMWBV-UHFFFAOYSA-N
Boiling Point
207.0±0.0°C at 760 mmHg
Melting Point
-54 °C
Flash Point
226.4 °F - closed cup
Purity
99.5%
Density
1.005±0.1 g/cm3
Solubility
Soluble in Chloroform (Sparingly), DMSO (Slightly), Methanol
Appearance
colourless liquid
Application
Used as an intermediate in the manufacture of polyester plasticizers; as a humectant for cellophane and tobacco; in polyurethanes and special polyester resins; in surface active agents; as a coupling agent; as a solvent; as a food additive and flavoring; in the cosmetics and pharmaceutical industries as a glycerin substitute; for deicing of aircraft.
Storage
Store at RT
Refractive Index
n20/D 1.44 (lit.)
Stability
Stable. Flammable. Hygroscopic - protect from air and moisture. Incompatible with strong oxidizing agents.
LogP
log Kow = -0.29 (est)
Vapor Pressure
0.02 [mmHg]
Henry's Law Constant
2.4X10-9 atm-cu m/mol at 25 °C (est)
Decomposition
When heated to decomposition it emits acrid smoke and irritating fumes.
Dissociation Constants
pKa = 15.1 at 25 °C
Odor
Practically odorless

Safety Information

Hazards
H319
Precautionary Statement
P264 - P280 - P305 + P351 + P338 - P337 + P313

Computed Properties

XLogP3
-0.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
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
28.7
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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
WO-2015171553-A1 Benzomorphan analogs and use thereof 2014-05-06
WO-2015136090-A1 Hexahydrodiazepinoquinolines carrying a cyclic radical 2014-03-14
WO-2015136091-A1 Hexahydrodiazepinoquinolines carrying a substituted alkyl radical 2014-03-14
WO-2015099863-A1 6-substituted and 7-substituted morphinan analogs and the use thereof 2013-12-27
WO-2015097548-A1 7-beta-alkyl analogs of orvinols 2013-12-26
WO-2015100092-A2 7-beta analogs of orvinols 2013-12-26
WO-2015088305-A1 Recrystallised dehydrated enrofloxacin hydrochloride complex, and method for producing same 2013-12-11
WO-2015067833-A1 Self-healing polyurethanes 2013-11-06
CN-105658693-A Polymerizable composition for optical material and optical material 2013-10-21
CN-105658694-A Polymerizable composition for optical material and optical material 2013-10-21

Literatures

PMID Publication Date Title Journal
28130301 2017-04-01 Novel Aldo-Keto Reductases for the Biocatalytic Conversion of 3-Hydroxybutanal to 1,3-Butanediol: Structural and Biochemical Studies Applied and environmental microbiology
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
22361860 2012-05-01 Asymmetric synthesis of (R)-1,3-butanediol from 4-hydroxy-2-butanone by a newly isolated strain Candida krusei ZJB-09162 Applied microbiology and biotechnology
22266471 2012-04-05 Short-term immunological effects of non-ethanolic short-chain alcohols Toxicology letters
22320888 2012-01-01 Determination of the shell permeability of microcapsules with a core of oil-based active ingredient Journal of microencapsulation
21722932 2011-12-01 Determination of nonlinear medium parameter B/A using model assisted variable-length measurement approach Ultrasonics
21154890 2011-09-01 Validated HPLC method for the quantitative determination of CoQ(10) in dog plasma and its application to a pharmacokinetic study Biomedical chromatography : BMC
21417381 2011-09-01 Conformational equilibria in diols: the rotational spectrum of chiral 1,3-butandiol The journal of physical chemistry. A
21720824 2011-08-01 Post-mortem volatiles of vertebrate tissue Applied microbiology and biotechnology
21507620 2011-06-01 Production of (R)-3-hydroxybutyric acid by fermentation and bioconversion processes with Azohydromonas lata 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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