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| CAS No.: | 927-18-4 |
|---|---|
| Name: | 2-(Octadecyloxy)-1,3-propanediol |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C21H44O3 |
| Molecular Weight: | 344.579 |
| Synonyms: | 2-Batylalcohol;2-O-Octadecylglycerol;2-Octadecyl glyceryl ether;b-Batyl alcohol;2-(octadecyloxy)propane-1,3-diol;Glycerine 2-monostearyl ether; |
| Density: | 0.914 g/cm3 |
| Boiling Point: | 465.9 °C at 760 mmHg |
| Flash Point: | 235.6 °C |
| PSA: | 49.69000 |
| LogP: | 5.61770 |
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Specification
The 1,3-Propanediol,2-(octadecyloxy)-, with the CAS registry number 927-18-4, has the systematic name of 2-(octadecyloxy)propane-1,3-diol. It is a kind of organics, and shoud be stored in the dry and cool environment. And the molecular formula of the chemical is C21H44O3.
The characteristics of 1,3-Propanediol,2-(octadecyloxy)- are as followings: (1)ACD/LogP: 7.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.96; (4)ACD/LogD (pH 7.4): 7.96; (5)ACD/BCF (pH 5.5): 657415.75; (6)ACD/BCF (pH 7.4): 657415.75; (7)ACD/KOC (pH 5.5): 508136.41; (8)ACD/KOC (pH 7.4): 508136.41; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 22; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 104.11 cm3; (15)Molar Volume: 376.9 cm3; (16)Polarizability: 41.27×10-24cm3; (17)Surface Tension: 35.2 dyne/cm; (18)Density: 0.914 g/cm3; (19)Flash Point: 235.6 °C; (20)Enthalpy of Vaporization: 83.9 kJ/mol; (21)Boiling Point: 465.9 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-10 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCC(OCCCCCCCCCCCCCCCCCC)CO
(2)InChI: InChI=1/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(19-22)20-23/h21-23H,2-20H2,1H3
(3)InChIKey: YGDQPIRPQXPCJT-UHFFFAOYAH