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| CAS No.: | 142-55-2 |
|---|---|
| Name: | 2-hydroxypropyl laurate |
| Molecular Structure: | |
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| Formula: | C15H30O3 |
| Molecular Weight: | 258.401 |
| Synonyms: | 1,2-Propanediol, 1-laurate (8CI);2-Hydroxypropyl laurate;Lauricacid, 2-hydroxypropyl ester (8CI); |
| EINECS: | 248-315-4 |
| Density: | 0.931 g/cm3 |
| Boiling Point: | 362.5 °C at 760 mmHg |
| Flash Point: | 139.3 °C |
| PSA: | 46.53000 |
| LogP: | 3.83130 |
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Specification
The Dodecanoic acid,2-hydroxypropyl ester, with the CAS registry number 142-55-2, is also known as 1,2-Propanediol, 1-laurate. Its EINECS registry number is 205-542-3. This chemical's molecular formula is C15H30O3 and molecular weight is 258.3969. Its IUPAC name is called 2-hydroxypropyl dodecanoate.
Physical properties of Dodecanoic acid,2-hydroxypropyl ester: (1)ACD/LogP: 5.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.01; (4)ACD/LogD (pH 7.4): 5.01; (5)ACD/BCF (pH 5.5): 3772.04; (6)ACD/BCF (pH 7.4): 3772.04; (7)ACD/KOC (pH 5.5): 12638.83; (8)ACD/KOC (pH 7.4): 12638.83; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.451; (13)Molar Refractivity: 74.81 cm3; (14)Molar Volume: 277.5 cm3; (15)Surface Tension: 33.5 dyne/cm; (16)Density: 0.931 g/cm3; (17)Flash Point: 139.3 °C; (18)Enthalpy of Vaporization: 70.43 kJ/mol; (19)Boiling Point: 362.5 °C at 760 mmHg; (20)Vapour Pressure: 1.01E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCC(=O)OCC(C)O
(2)InChI: InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)18-13-14(2)16/h14,16H,3-13H2,1-2H3
(3)InChIKey: BHIZVZJETFVJMJ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | > 34600mg/kg (34600mg/kg) | International Journal of Toxicology. Vol. 18(Suppl, |