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85650-51-7

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Basic Information
CAS No.: 85650-51-7
Name: ethyl 2-[3-(hexyloxy)-2-hydroxypropoxy]benzoate
Molecular Structure:
Molecular Structure of 85650-51-7 (ethyl 2-[3-(hexyloxy)-2-hydroxypropoxy]benzoate)
Formula: C18H28O5
Molecular Weight: 324.41
Synonyms: Ethyl 2-(3-(hexyloxy)-2-hydroxypropoxy)benzoate;Ethyl 2-(3-hexoxy-2-hydroxypropoxy)benzoate;
EINECS: 288-059-0
Density: 1.066 g/cm3
Boiling Point: 449.7 °C at 760 mmHg
Flash Point: 153 °C
PSA: 64.99000
LogP: 3.19990
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  • Benzoicacid, 2-[3-(hexyloxy)-2-hydroxypropoxy]-, ethyl ester

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  • Benzoicacid, 2-[3-(hexyloxy)-2-hydroxypropoxy]-, ethyl ester

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  • Benzoicacid, 2-[3-(hexyloxy)-2-hydroxypropoxy]-, ethyl ester

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    Benzoicacid, 2-[3-(hexyloxy)-2-hydroxypropoxy]-, ethyl ester

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Specification

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