CAS 513-85-9 2,3-Butanediol - Materials / Alfa Chemistry

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Monomers

2,3-Butanediol

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Catalog Number

ACM513859

Product Name

2,3-Butanediol

Structure

CAS

513-85-9

Category

Monomers

Synonyms

Omega-butylene glycol

Description

Liquid;Solid;Solid

IUPAC Name

Butane-2,3-diol

Molecular Weight

90.12

Molecular Formula

C4H10O2

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

183-184 °C(lit.)

Melting Point

25 °C(lit.)

Flash Point

185 °F

Purity

97%

Density

1.002 g/mL at 20 °C(lit.)

Solubility

Soluble in water

Appearance

Liquid

Storage

Store below +30 °C

Color/Form

Nearly colorless, crystalline solid or liquid

Complexity

30.5

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

208-173-6

Exact Mass

90.068079557

Formal Charge

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Isotope Atom Count

Log P

-0.92 (LogP);-0.92;log Kow = -0.92;-0.92

MeSH Entry Terms

2,3-butanediol;2,3-butylene glycol;2,3-butylene glycol, (R*,R*)-isomer;2,3-butylene glycol, (R*,R*,)-(+-)-isomer;2,3-butylene glycol, (R*,S*)-isomer;2,3-butylene glycol, (S-(R*,R*))-isomer;2,3-butylene glycol, R-(R*,R*)-isomer;butane-2,3-diol

Monoisotopic Mass

90.068079557

NSC Number

249246

Odor

Odorless

Other Experimental

Hygroscopic;Occurs in 3 isomeric forms: meso- or erythro-, D(-)-threo-, and L(+)-threo-isomers;Sadtler Reference number: 4660 (IR, PRISM); 87 (NMR) /dl-isomer/;1 ppm = 3.68 mg/cu m and 1 mg/L = 272 ppm at 25 °C, 760 mmHg /Butandiols/;Optical Rotation = +11.8 deg at 25 °C/D (2S,3S-2,3-butanediol); -13.16 deg at 25 °C/D (2R,3R-2,3-butanediol);Heat capacity of liquid (constant pressure)= 213.0 J/(mol-K) at 25 °C;Antoine Coefficients: A= 6.07439; B= 2616.746; C= -24.565; Temperature range= 34-182 °C;Hygroscopic crystals from diisopropyl ether. MP: 7.6 °C; BP: 172.7 °C at 742 mm Hg, 86 °C at 16 mm Hg; Index of refraction: 1.4310 at 25 °C/D. Very soluble in diisopropyl ether /DL-threo-2,3-butylene glycol/;Hygroscopic crystals from dry diisopropyl ether. MP: 34.4 °C; BP: 181.7 °C at 742 mm Hg, 89 °C at 16 mm Hg; Density: 0.9939 at 25 °C/4 °C; Index of refraction: 1.4324 at 35 °C/D; Moderatelt soluble in diisopropyl ether /meso-2,3-butylene glycol (erythro-2,3-butylene glycol)/;MP: 19.7 °C; BP: 179-180 °C at 745 mm Hg, 77.5-78 °C at 10 mm Hg; Density: 0.9869 at 25 °C/4 °C; Index of refraction: 1.4315 at 25 °C/D; Optical Rotation: -13.0 deg at 25 °C/D (neat) /D(-)-threo-2,3-butylene glycol/;BP: 179-182 °C at 745 mm Hg; Density: 0.9872 at 25 °C; Index of refraction: 1.4306 at 25 °C/D /L(+)-threo-2,3-butylene glycol/;MASS: 99066 (NIST/EPA/MSDC Mass Spectral Database 1990 version); 181 (Atlas of Mass Spectral Data, John Wiley & Sons, New York) /meso-Isomer/;MASS: 99065 (NIST/EPA/MSDC Mass Spectral Database 1990 version): 181 (Atlas of Mass Spectral Data, John Wiley & Sons, New York); IR: 1265 (Coblentz Society Spectral Collection); UV: 5-23 (Philip et al, Organic Electronic Spectral Data, John Wiley & Sons, New York); 1H NMR: 87 (Varian Associates NMR spectra collection) /DL-threo-Isomer/;Henry's Law constant= 2.88X10-8 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant= 2.36X10-11 cu cm/molecule-sec at 25 °C (est)

Refractive Index

n20/D 1.433(lit.)

Rotatable Bond Count

Stability

Stable under recommended storage conditions.

Topological Polar Surface Area

40.5 Å²

Vapor Density

3.1 (Air = 1)

Vapor Pressure

0.21 mmHg;0.243 mm Hg at 25 °C

Viscosity