-
Name
2-(Hexadecanoyloxy)propionic acid, monoester with glycerol
- EINECS 215-636-6
- CAS No. 1335-49-5
- Density 1.02 g/cm3
- Solubility
- Melting Point
- Formula C22H42O6
- Boiling Point 518.5 °C at 760 mmHg
- Molecular Weight 402.5653
- Flash Point 165 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Hexadecanoic acid, 1-carboxyethyl ester, monoester with 1,2,3-propanetriol;
- PSA 93.06000
- LogP 4.29580
2-(Hexadecanoyloxy)propionic acid, monoester with glycerol Specification
The 2-(Hexadecanoyloxy)propionic acid, monoester with glycerol, with the CAS registry number of 1335-49-5, is also known as Hexadecanoic acid, 1-carboxyethyl ester, monoester with 1,2,3-propanetriol. Its EINECS registry number is 215-636-6. Its molecular formula is C22H42O6 and molecular weight is 402.56528. What's more, its IUPAC name is [1-(2,3-Dihydroxypropoxy)-1-oxopropan-2-yl] hexadecanoate.
Physical properties about the 2-(Hexadecanoyloxy)propionic acid, monoester with glycerol are: (1)ACD/LogP: 6.61; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.61; (4)ACD/BCF (pH 5.5): 62514.94; (5)ACD/BCF (pH 7.4): 62514.8; (6)ACD/KOC (pH 5.5): 94307.44; (7)ACD/KOC (pH 7.4): 94307.23; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 23; (11)Polar Surface Area: 71.06 Å2; (12)Index of Refraction: 1.472; (13)Molar Refractivity: 110.5 cm3; (14)Molar Volume: 394.4 cm3; (15)Surface Tension: 38.9 dyne/cm; (16)Density: 1.02 g/cm3; (17)Flash Point: 165 °C; (18)Enthalpy of Vaporization: 91.04 kJ/mol; (19)Boiling Point: 518.5 °C at 760 mmHg; (20)Vapour Pressure: 6.41E-13 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(O)CO)C(OC(=O)CCCCCCCCCCCCCCC)C
(2) InChI: InChI=1/C22H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)28-19(2)22(26)27-18-20(24)17-23/h19-20,23-24H,3-18H2,1-2H3
(3) InChIKey: DCOCIAQCXDPXPG-UHFFFAOYAJ
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