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Name |
Benzoicacid, 2-[3-(hexyloxy)-2-hydroxypropoxy]-, ethyl ester |
EINECS | 288-059-0 |
CAS No. | 85650-51-7 | Density | 1.066 g/cm3 |
PSA | 64.99000 | LogP | 3.19990 |
Solubility | N/A | Melting Point |
N/A |
Formula | C18H28O5 | Boiling Point | 449.7 °C at 760 mmHg |
Molecular Weight | 324.41 | Flash Point | 153 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Ethyl 2-(3-(hexyloxy)-2-hydroxypropoxy)benzoate;Ethyl 2-(3-hexoxy-2-hydroxypropoxy)benzoate; |
The Benzoicacid, 2-[3-(hexyloxy)-2-hydroxypropoxy]-, ethyl ester, with the CAS registry number 85650-51-7, is also known as Ethyl 2-(3-(hexyloxy)-2-hydroxypropoxy)benzoate. Its EINECS number is 288-059-0. This chemical's molecular formula is C18H28O5 and molecular weight is 324.41. What's more, its IUPAC name is ethyl 2-(3-hexoxy-2-hydroxypropoxy)benzoate.
Physical properties of Benzoicacid, 2-[3-(hexyloxy)-2-hydroxypropoxy]-, ethyl ester are: (1)ACD/LogP: 4.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.33; (4)ACD/LogD (pH 7.4): 4.33; (5)ACD/BCF (pH 5.5): 1152.49; (6)ACD/BCF (pH 7.4): 1152.49; (7)ACD/KOC (pH 5.5): 5409.03; (8)ACD/KOC (pH 7.4): 5409.03; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 89.63 cm3; (15)Molar Volume: 304.1 cm3; (16)Polarizability: 35.53×10-24cm3; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.066 g/cm3; (19)Flash Point: 153 °C; (20)Enthalpy of Vaporization: 74.65 kJ/mol; (21)Boiling Point: 449.7 °C at 760 mmHg; (22)Vapour Pressure: 7.16E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCOCC(COC1=CC=CC=C1C(=O)OCC)O
(2)InChI: InChI=1S/C18H28O5/c1-3-5-6-9-12-21-13-15(19)14-23-17-11-8-7-10-16(17)18(20)22-4-2/h7-8,10-11,15,19H,3-6,9,12-14H2,1-2H3
(3)InChIKey: DRTODOJMOBSZCA-UHFFFAOYSA-N