CAS 504-63-2 1,3-Propanediol - Materials / Alfa Chemistry

NAVIGATION

1,3-Propanediol

PRICE INQUIRY

Catalog Number

ACM504632

CAS Number

504-63-2

Product Name

1,3-Propanediol

Structure

Category

Monomers

Synonyms

Propane-1,3-Diol

Description

Liquid; OtherSolid, Liquid

IUPAC Name

Propane-1,3-diol

Molecular Weight

76.09

Molecular Formula

C3H8O2

Canonical SMILES

C(CO)CO

InChI

InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

InChI Key

YPFDHNVEDLHUCE-UHFFFAOYSA-N

Boiling Point

214 °C

Melting Point

-27 °C (lit.)

Flash Point

79.4±0.0 °C

Purity

98%

Density

1.053 g/ml

Solubility

In water, 1.0X10+6 mg/L at 25 °C (est);Miscible with water;Very soluble in ethyl ether; slightly soluble in benzene;Miscible with alcohol

Appearance

Liquid

Application

1,3-Propanediol is a versatile chemical compound known for its application in specialized performance areas due to its status as an isomer of propylene glycol. This colorless and odorless liquid boasts high miscibility with several solvents, such as water, ethanol, and acetone, which makes it valuable in a range of chemical reactions and industrial processes. Despite its higher cost, it serves critical functions as a raw material for producing 1,3-dioxanes and is utilized in the synthesis of polymers, notably poly(trimethylene terephthalate) for high-quality carpet fibers and polyester coatings. It acts as a chain extender in polyurethane elastomers and plays roles in epoxy formulations and as a rubber additive. Additionally, 1,3-Propanediol is employed in lowering the freezing point of water and as a solvent for thin film preparations. Prepared as a by-product in glycerin manufacture, it offers utility in various synthetic applications, including natural product synthesis and polymerization reactions, while its prospects in emerging markets continue to expand.

Color/Form

Colorless to pale yellow, very viscid liquid

Complexity

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

207-997-3

Exact Mass

76.0524

Formal Charge

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Isotope Atom Count

Log P

-1.04 (LogP);log Kow = -1.04

MeSH Entry Terms

1,3-propanediol

Monoisotopic Mass

76.0524

NSC Number

65426

Other Experimental

BP: 209.5 °C; density: 1.070 g/cu cm at 14 °C; index of refraction: 1.4192 at 25 °C/D; very soluble in water; soluble in ethanol /1,3-Propanediol diacetate/;Henry's Law constant = 1.74X10-7 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 9.73X10-12 cu cm/molec-sec at 25 °C (est)

Refractive Index

1.434

Rotatable Bond Count

Stability

Chemical stability: Stable under recommended storage conditions.

Topological Polar Surface Area

40.5 Å²

UNII

5965N8W85T

Vapor Pressure

0.04 mmHg;0.0441 mm Hg at 25 °C

XLogP3