CAS No.68171-38-0,isooctadecanoic acid, monoester with propane-1,2-diol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	68171-38-0
Name:	isooctadecanoic acid, monoester with propane-1,2-diol

Formula:	C₂₁H₄₂O₃
Molecular Weight:	342.5564
Synonyms:	Propylene glycol isostearate;
EINECS:	269-027-5
Density:	0.908 g/cm³
Boiling Point:	443.7 °C at 760 mmHg
Flash Point:	164.7 °C
PSA:	46.53000
LogP:	6.02780

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Specification

The 2-Hydroxypropyl 16-methylheptadecanoate, with the CAS registry number of 68171-38-0, is also known as Propylene glycol isostearate. Its EINECS registry number is 269-027-5. Its molecular formula is C₂₁H₄₂O₃ and molecular weight is 342.5564.

Physical properties about the 2-Hydroxypropyl 16-methylheptadecanoate are: (1)ACD/LogP: 8.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.01; (4)ACD/LogD (pH 7.4): 8.01; (5)ACD/BCF (pH 5.5): 723975.81; (6)ACD/BCF (pH 7.4): 723975.81; (7)ACD/KOC (pH 5.5): 544452.5; (8)ACD/KOC (pH 7.4): 544452.5; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 102.56 cm³; (15)Molar Volume: 376.9 cm³; (16)Surface Tension: 33 dyne/cm; (17)Density: 0.908 g/cm³; (18)Flash Point: 164.7 °C; (19)Enthalpy of Vaporization: 80.95 kJ/mol; (20)Boiling Point: 443.7 °C at 760 mmHg; (21)Vapour Pressure: 9.74E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(O)C)CCCCCCCCCCCCCCC(C)C
(2) InChI: InChI=1/C21H42O3/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(23)24-18-20(3)22/h19-20,22H,4-18H2,1-3H3
(3) InChIKey: BJRXGOFKVBOFCO-UHFFFAOYAP