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Name |
Dodecanoic acid,3-hydroxy-, methyl ester |
EINECS | N/A |
CAS No. | 72864-23-4 | Density | 0.942 g/cm3 |
PSA | 46.53000 | LogP | 3.05110 |
Solubility | N/A | Melting Point |
27 °C |
Formula | C13H26O3 | Boiling Point | 327.7 °C at 760 mmHg |
Molecular Weight | 230.348 | Flash Point | 126.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Methyl 3-hydroxydodecanoate; |
Article Data | 2 |
The CAS registry number of Dodecanoic acid,3-hydroxy-, methyl ester is 72864-23-4. This chemical is also named as Methyl-3-hydroxydodec-5-enoate. In addition, its molecular formula is C13H26O3 and molecular weight is 230.34. Its systematic name and IUPAC name are the same which is called methyl 3-hydroxydodecanoate.
Physical properties about Dodecanoic acid,3-hydroxy-, methyl ester are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 382.13; (6)ACD/BCF (pH 7.4): 382.13; (7)ACD/KOC (pH 5.5): 2454.42; (8)ACD/KOC (pH 7.4): 2454.41; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.448; (13)Molar Refractivity: 65.54 cm3; (14)Molar Volume: 244.4 cm3; (15)Surface Tension: 33.5 dyne/cm; (16)Density: 0.942 g/cm3; (17)Flash Point: 126.7 °C; (18)Enthalpy of Vaporization: 66.06 kJ/mol; (19)Boiling Point: 327.7 °C at 760 mmHg.
Preparation: this chemical can be prepared by bromoacetic acid methyl ester and decanal. This reaction is a kind of Alkylation. It will need reagent Zn and solvents toluene, diethyl ether. The reaction time is 1.5 hours by heating. The yield is about 60 %.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CC(O)CCCCCCCCC
(2)InChI: InChI=1/C13H26O3/c1-3-4-5-6-7-8-9-10-12(14)11-13(15)16-2/h12,14H,3-11H2,1-2H3
(3)InChIKey: OZXCINYANGIBDB-UHFFFAOYAS