CAS 77-90-7 Acetyltributylcitrate - Materials / Alfa Chemistry

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Acetyltributylcitrate

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Catalog Number

ACM77907-4

CAS Number

77-90-7

Product Name

Acetyltributylcitrate

Category

Plasticizers

Description

DryPowder; Liquid;Liquid;Liquid;colourless, slightly viscous liquid with very faint sweet herbaceous odour

IUPAC Name

tributyl 2-acetyloxypropane-1,2,3-tricarboxylate

Molecular Weight

402.5g/mol

Molecular Formula

C20H34O8

Canonical SMILES

CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C

InChI

InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3

InChI Key

QZCLKYGREBVARF-UHFFFAOYSA-N

Boiling Point

331 °C at 732 mm Hg

Melting Point

-80.0 °C;-80 °C;-80 °C;-80°C

Flash Point

113 °C - closed cup

Density

1.046 at 25 °C;1.045-1.055

Solubility

1.24e-05 M;0.005 mg/mL;In water, 5 mg/L, temp not specified;In water, 4.49 mg/L at 20 °C;In water, 1.7 mg/L at 25 °C;Soluble in organic solvents;0.005 mg/mL;insoluble in water; soulble in alcohol; miscible in oil

Application

Acetyltributylcitrate serves as an effective plasticizer for polymers in pharmaceutical coatings. Its primary purpose is to enhance the flexibility and durability of coatings on capsules, tablets, beads, and granules. This improvement is crucial for various formulations, including those designed for taste masking, immediate release, sustained-release, and enteric purposes. The utility of Acetyltributylcitrate stems from its compatibility with alcohol and oils, despite its low water solubility, allowing for improved coating performance in diverse pharmaceutical applications.

Color/Form

Colorless liquid

Complexity

476

Covalently-Bonded Unit Count

EC Number

201-067-0

Exact Mass

402.225368g/mol

Formal Charge

Heavy Atom Count

Log P

log Kow = 4.92

MeSH Entry Terms

2-acetyltributylcitrate;acetyl tributyl citrate;acetyltributylcitrate;ATBC plasticizer

Monoisotopic Mass

402.225368g/mol

NSC Number

3894

Odor

Very faint sweet, herbaceous odor;Odorless

Other Experimental

VP: 1 mm Hg at 173 °C;Distillation range: 172-174 °C (1 mm Hg); bulk density= 8.74 lb/gal (25 °C); combustible;When heated to decomposition it emits acrid smoke and irritating fumes.;Boiling Point: 326 °C (purity not stated);Henry's Law constant = 3.8X10-10 atm-cu m/mole at 25 °C /Estimated/;Hydroxyl radical reaction rate constant = 1.4X10-11 cu cm/molec-sec at 25 °C /Estimated/

Refractive Index

Index of refraction= 1.4408 at 25 °C;1.440-1.445

Rotatable Bond Count

Stability

Stable under recommended storage conditions.

UNII

0ZBX0N59RZ

Vapor Density

14.1 (Air = 1; 20 °C)

Vapor Pressure

3.0X10-4 mm Hg at 25 °C (est)

Viscosity