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35230-14-9

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Basic Information
CAS No.: 35230-14-9
Name: octadecyl lactate
Article Data: 3
Molecular Structure:
Molecular Structure of 35230-14-9 (octadecyl lactate)
Formula: C21H42O3
Molecular Weight: 342.563
Synonyms: Lacticacid, octadecyl ester (7CI);Octadecyl lactate;Stearyl lactate;
EINECS: 252-447-8
Density: 0.909 g/cm3
Boiling Point: 378.6 °C at 760 mmHg
Flash Point: 173.5 °C
PSA: 46.53000
LogP: 6.17190
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Specification

The CAS registry number of Propanoic acid,2-hydroxy-, octadecyl ester is 35230-14-9. This chemical is also named as 2-Hydroxypropionic acid octadecyl ester. Its EINECS registry number is 252-447-8. In addition, its molecular formula is C21H42O3 and molecular weight is 342.55638. Its systematic name and IUPAC name are the same which is called Octadecyl 2-hydroxypropanoate.

Physical properties about Propanoic acid,2-hydroxy-, octadecyl ester are: (1)ACD/LogP: 8.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.31; (4)ACD/LogD (pH 7.4): 8.31; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 794063.31; (8)ACD/KOC (pH 7.4): 794061.56; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 20; (12)Index of Refraction: 1.457; (13)Molar Refractivity: 102.6 cm3; (14)Molar Volume: 376.5 cm3; (15)Surface Tension: 33.5 dyne/cm; (16)Density: 0.909 g/cm3; (17)Flash Point: 173.5 °C; (18)Enthalpy of Vaporization: 72.48 kJ/mol; (19)Boiling Point: 378.6 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCCCCCCCCCCCC)C(O)C
(2)InChI: InChI=1/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h20,22H,3-19H2,1-2H3
(3)InChIKey: UKGRTCZMPQERFQ-UHFFFAOYAT