2-Butyne-1,4-Diol - Materials / Alfa Chemistry

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2-Butyne-1,4-Diol

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Catalog Number

ACMA00017285

Product Name

2-Butyne-1,4-Diol

Category

Polymers

Description

1,4-butynediol appears as white to light-brown solid or brownish-yellow aqueous solution. Solid sinks and mixes with water. (USCG, 1999);Liquid; OtherSolid; OtherSolid, Liquid;YELLOW SOLID IN VARIOUS FORMS.

IUPAC Name

but-2-yne-1,4-diol

Molecular Weight

86.09g/mol

Molecular Formula

C4H6O2;OHCH2CCCH₂OH;C4H6O2;C4H6O2

Canonical SMILES

C(C#CCO)O

InChI

InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

InChI Key

DLDJFQGPPSQZKI-UHFFFAOYSA-N

Boiling Point

460 °F at 760 mm Hg (USCG, 1999);238.0 °C;238 °C;No boiling point at normal pressure; decomposes at >160 °C

Melting Point

50.0 °C;50 °C;58 °C

Flash Point

263 °F (USCG, 1999);263 °F (OPEN CUP);152 °C

Density

1.07 at 68 °F (USCG, 1999);Relative density = 1.115 at 20 °C;Relative density (water = 1): 1.1

Solubility

4.34 M;Insoluble in benzene; slightly soluble in ethyl ether, choroform; very soluble in ethanol, acetone, methanol;Soluble in aqueous acids.;In water, 3.74X10+6 mg/L at 25 °C;Solubility in water, g/100ml at 20 °C: 75 (good)

Color/Form

Plates from benzene and ethyl acetate;White, orthorhombic crystals;WHITE TO LIGHT YELLOW;Yellow scaley solid at 20 °C and 1,013 hPa

Complexity

Covalently-Bonded Unit Count

EC Number

203-788-6

Exact Mass

86.036779g/mol

Formal Charge

Heavy Atom Count

ICSC Number

1733

Log P

log Kow = -0.93 (est);-0.73

MeSH Entry Terms

2-butin-1,4-diol;2-butyne-1,4-diol

Monoisotopic Mass

86.036779g/mol

NSC Number

834

Other Experimental

SOLN IS STRAW TO AMBER COLOR;Henry's Law constant = 1.684X10-11 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 3.38X10-11 cu cm/molec-sec at 25 °C (est)

Refractive Index

Iindex of refraction: 1.4804 at 20 °C/D

Rotatable Bond Count

RTECS Number

ES0525000

UNII

AXH202FPQM

UN Number

2716;2716;2716;2716

Vapor Density

Relative vapor density (air = 1): 3.0

Vapor Pressure