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Hexadecanoic acid,2-hydroxyethyl ester

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Name

Hexadecanoic acid,2-hydroxyethyl ester

EINECS
CAS No. 4219-49-2 Density 0.919 g/cm3
Solubility Melting Point
Formula C18H36O3 Boiling Point 410.9 °C at 760 mmHg
Molecular Weight 300.4766 Flash Point 156 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 4219-49-2 (Hexadecanoic acid,2-hydroxyethyl ester) Hazard Symbols
Synonyms

Palmiticacid, 2-hydroxyethyl ester (6CI,7CI,8CI);Ethylene glycol, monopalmitate (8CI);2-Hydroxyethyl hexadecanoate;2-Hydroxyethyl palmitate;Ethylene glycolmonohexadecanoate;Glycol palmitate;NSC 406556;Palmitoylglycol;Poly(oxy-1,2-ethanediyl), α-(1-oxohexadecyl)-ω-hydroxy-;

 

Hexadecanoic acid,2-hydroxyethyl ester Specification

The Hexadecanoic acid,2-hydroxyethyl ester, with the CAS registry number 4219-49-2, is also known as Poly(oxy-1,2-ethanediyl), α-(1-oxohexadecyl)-ω-hydroxy-. Its EINECS registry number is 224-160-8. This chemical's molecular formula is C18H36O3 and molecular weight is 300.4766. What's more, both its IUPAC name and systematic name are the same which is called 2-Hydroxyethyl hexadecanoate.

Physical properties about Hexadecanoic acid,2-hydroxyethyl ester are: (1)ACD/LogP: 6.79; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.79; (4)ACD/LogD (pH 7.4): 6.79; (5)ACD/BCF (pH 5.5): 84695.67; (6)ACD/BCF (pH 7.4): 84695.67; (7)ACD/KOC (pH 5.5): 117204.03; (8)ACD/KOC (pH 7.4): 117204.03; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 88.75 cm3; (15)Molar Volume: 326.6 cm3; (16)Polarizability: 35.18×10-24 cm3; (17)Surface Tension: 34.1 dyne/cm; (18)Density: 0.919 g/cm3; (19)Flash Point: 156 °C; (20)Enthalpy of Vaporization: 76.64 kJ/mol; (21)Boiling Point: 410.9 °C at 760 mmHg; (22)Vapour Pressure: 1.82E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCO)CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h19H,2-17H2,1H3
(3)InChIKey: BXCRLBBIZJSWNS-UHFFFAOYAM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 3gm/kg (3000mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 182, 1985.

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