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

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Acetyltributylcitrate

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Catalog Number

ACM77907-4

Product Name

Acetyltributylcitrate

Structure

CAS

77-90-7

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

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