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Basic Information
CAS No.: 68171-33-5
Name: Isopropyl isostearate
Molecular Structure:
Molecular Structure of 68171-33-5 (Isopropyl isostearate)
Formula: C21H42O2
Molecular Weight: 326.63
Synonyms: Isostearic acid, isopropyl ester;1-Methylethyl isooctadecanoate;Isooctadecanoic acid,1-methylethyl ester;Nikkol IPIS;2-Propyl isooctadecanoate;Prisorine IPIS 2021;propan-2-yl 16-methylheptadecanoate;Unimate IPIS;Isooctadecanoic acid, 1-methylethyl ester;Wickenol 131;HEPTADECANOIC ACID, 16-METHYL-, ISOPROPYL ESTER;
EINECS: 269-023-3
Density: 0.86 g/cm3
Melting Point: 18.45°C (estimate)
Boiling Point: 360.7 °Cat760mmHg
Flash Point: 183.6 °C
PSA: 26.30000
LogP: 7.05540
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Chemistry

Molecular Structure of Isopropyl isostearate (CAS NO. 68171-33-5):

EINECS: 269-023-3
IUPAC Name: Propan-2-yl 16-methylheptadecanoate 
Molecular Formula: C21H42O2
Molecular Weight: 326.556980 g/mol
XLogP3-AA: 9
H-Bond Acceptor: 2
Canonical SMILES: CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C
InChI: InChI=1S/C21H42O2/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-21(22)23-20(3)4/h19-20H,5-18H2,1-4H3
InChIKey: NEOZOXKVMDBOSG-UHFFFAOYSA-N
Index of Refraction: 1.445
Molar Refractivity: 101.03 cm3
Molar Volume: 379.4 cm3
Surface Tension: 29.8 dyne/cm
Density: 0.86 g/cm3
Flash Point: 183.6 °C
Enthalpy of Vaporization: 60.65 kJ/mol
Boiling Point: 360.7 °C at 760 mmHg
Vapour Pressure: 2.18E-05 mmHg at 25 °C
Water Solubility of Isopropyl isostearate (CAS NO. 68171-33-5): 0.000155 mg/L at 25 °C

Toxicity Data With Reference

1.    

eye-rbt 50 mg MLD

    JACTDZ    Journal of the American College of Toxicology. 11 (1992),43.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

An eye irritant. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 Isopropyl isostearate with cas registry number of 68171-33-5 is also known as 1-Methylethyl isooctadecanoate ; 2-Propyl isooctadecanoate ; Isostearic acid, isopropyl ester ; Nikkol IPIS ; Wickenol 131 ; Isooctadecanoic acid, 1-methylethyl ester .