1,3-Butanediol - Materials / Alfa Chemistry

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1,3-Butanediol

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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

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