1,3-Butanediol - Materials / Alfa Chemistry

NAVIGATION

1,3-Butanediol

PRICE INQUIRY

Catalog Number

ACMA00017268

Product Name

1,3-Butanediol

Category

Polymers

Description

Liquid;Liquid;COLOURLESS VISCOUS HYGROSCOPIC LIQUID.

IUPAC Name

butane-1,3-diol

Molecular Weight

90.12g/mol

Molecular Formula

C4H10O2;CH3CHOHCH2CH₂OH;C4H10O2;C4H10O2

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

207.5 °C;207.5 °C;207.5 °C

Melting Point

<-50 °C;< -50 °C;<-50°C

Flash Point

250 °F (121 °C) (Cleveland Open Cup);121 °C

Density

1.0053 g/cu cm at 20 °C;Relative density (water = 1): 1.00

Solubility

11.10 M;1000 mg/mL at 25 °C;Miscible with water;Practically insoluble in aliphatic hydrocarbons, benzene, toluene, carbon tetrachloride, ethanolamines, mineral and linseed oil; soluble in acetone, methyl ethyl ketone, ethanol, dibutyl phthalate, castor oil;Slightly soluble in ether;1000 mg/mL at 25 °C;Solubility in water: good

Application

1,3-Butanediol serves multiple purposes across various industries due to its unique chemical properties. It is primarily used in the synthesis of colchicine derivatives, which are anticancer agents, and in the development of dual peroxisome proliferator-activated gamma and delta agonists for treating diabetes. Belonging to the family of secondary alcohols, this organic compound plays a crucial role as a co-monomer in the manufacture of certain polyurethanes and polyester resins, and is also utilized in the formulation of surfactants, inks, and solvents for both natural and synthetic flavoring agents. Additionally, 1,3-Butanediol functions as a humectant, helping to maintain moisture in cosmetics, particularly in hair sprays and setting lotions, thus enhancing their effectiveness.

Color/Form

Viscous liquid;Pure compound is colorless

Complexity

28.7

Covalently-Bonded Unit Count

EC Number

203-529-7

Exact Mass

90.06808g/mol

Formal Charge

Heat of Vaporization

Heat of vaporization = 16.2 kcal/mol at 25 °C

Heavy Atom Count

ICSC Number

1182

Log P

log Kow = -0.29 (est)

MeSH Entry Terms

1,3-butanediol;1,3-butylene glycol;1,3-butylene glycol, (14)C-labeled;1,3-butylene glycol, (DL)-isomer;1,3-butylene glycol, (R)-isomer;1,3-butylene glycol, (S)-isomer;butylene glycol

Monoisotopic Mass

90.06808g/mol

NSC Number

402145;6966

Odor

Practically odorless;Odorless when pure

Other Experimental

1 gal weighs 8.398 lb at room temp; dielectric constant: 28.8 at 25 °C. Very hygroscopic, will absorb 38.5 wt % of water within 144 hrs at 81% relative humidity.;BP: 207.5 °C; density: 1.0053 at 20 °C; index of refraction: 1.4410 at 20 °C. Soluble in chloroform /1,3-Butanediol (+/-)-/;MASS: 183 (Atlas of Mass Spectral Data, John Wiley & Sons, New York) /1,3-Butanediol (+/-)-/;IR: 1260 (Coblentz Society Spectral Collection) /1,3-Butanediol (+/-)-/;UV: 5-22 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /1,3-Butanediol (+/-)-/;1H NMR: 86 (Varian Associates NMR Spectra Catalogue) /1,3-Butanediol (+/-)-/;13C NMR: 91 Johnson and Jankowski, Carbon-13 NMR Spectra, John Wiley & Sons, New York /1,3-Butanediol (+/-)-/;BP: 107-110 mm Hg at 23 °C; density: 1.005 at 20 °C; specific optical rotation: -18.8 deg at 25 °C/D (alcohol, 4.4%) /1,3-Butanediol (R)-/;MASS: 183 (Atlas of Mass Spectral Data, John Wiley & Sons, New York) /1,3-Butanediol (R)-/;Raman: 615 (Sadlter Research Laboratories spectral collection) /1,3-Butanediol (R)-/;Liquid molar volume = 0.089913 cu m/kmol;Heat of formation = -4.3460X10+8 J/kmol;Heat of formation = -119.7 kcal/mol @ 25 °C (liquid); Heat of formation = -103.5 kcal/mol @ 25 °C (gas);Specific optical rotation: -18.8 deg at 25 °C/D (ethanol) /(R)-(-)isomer/;Viscosity: 24.6 cSt at 50 °C; 590 cSt at 0 °C; 3253 cSt at -17.7 °C; 6059 cSt at -23 °C;Henry's Law constant = 2.4X10-9 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 3.32X10-11 cu cm/molecule-sec at 25 °C

Refractive Index

Index of refraction: 1.4401 at 20 °C

Rotatable Bond Count

RTECS Number

EK0440000

Vapor Density

Relative vapor density (air = 1): 3.2

Vapor Pressure

0.02 mmHg;0.02 mm Hg at 20 °C;Vapor pressure, Pa at 20 °C: 8

Viscosity

96 cSt at 25 °C

XLogP3