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5862-27-1

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Basic Information
CAS No.: 5862-27-1
Name: 3-HEPTADECYLCATECHOL
Article Data: 7
Molecular Structure:
Molecular Structure of 5862-27-1 (3-HEPTADECYLCATECHOL)
Formula: C23H40O2
Molecular Weight: 348.569
Synonyms: Pyrocatechol,3-heptadecyl- (7CI,8CI);3-Heptadecylcatechol;
Density: 0.95 g/cm3
Melting Point: 98.9℃
Boiling Point: 471.5 °C at 760 mmHg
Flash Point: 199.1 °C
PSA: 40.46000
LogP: 7.51170
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Specification

The 1,2-Benzenediol,3-heptadecyl- is an organic compound with the formula C23H40O2. The IUPAC name of this chemical is 3-Heptadecylbenzene-1,2-diol. With the CAS registry number 5862-27-1, it is also named as Hydrolaccol. Besides, its molecular weight is 348.56.

Physical properties about 1,2-Benzenediol,3-heptadecyl- are: (1)ACD/LogP: 9.84; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.84; (4)ACD/LogD (pH 7.4): 9.84; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 5380765; (8)ACD/KOC (pH 7.4): 5353769; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 109.05 cm3; (15)Molar Volume: 366.7 cm3; (16)Polarizability: 43.23×10-24 cm3; (17)Surface Tension: 38 dyne/cm; (18)Density: 0.95 g/cm3; (19)Flash Point: 199.1 °C; (20)Enthalpy of Vaporization: 76.23 kJ/mol; (21)Boiling Point: 471.5 °C at 760 mmHg; (22)Vapour Pressure: 1.64E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h17,19-20,24-25H,2-16,18H2,1H3
(2)InChIKey: DXRKLUVKXMAMOV-UHFFFAOYAG
(3)Std. InChI: InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h17,19-20,24-25H,2-16,18H2,1H3
(4)Std. InChIKey: DXRKLUVKXMAMOV-UHFFFAOYSA-N