Name: 3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
SKU: 104801-96-9

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Basic Information

Molecular Structure:
CAS No.:	104801-96-9
Name:	3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
Article Data:	6

Formula:	C₂₂H₄₂O₃
Molecular Weight:	354.574
Synonyms:	2H-Pyran-2-one,3-hexyltetrahydro-4-hydroxy-6-undecyl-, [3S-(3a,4a,6a)]-;
Density:	0.931 g/cm³
Melting Point:	108-109°C
Boiling Point:	483.15 °C at 760 mmHg
Flash Point:	183.676 °C
PSA:	46.53000
LogP:	6.17030

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Specification

The 3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one, with cas registry number 104801-96-9, has the systematic name of 3-hexyl-4-hydroxy-6-undecyltetrahydro-2H-pyran-2-one (non-preferred name).

Physical properties about this chemical are: (1)ACD/LogP: 7.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 285932; (6)ACD/BCF (pH 7.4): 285932; (7)ACD/KOC (pH 5.5): 280006; (8)ACD/KOC (pH 7.4): 280006; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 46.53 Å²; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 105.266 cm³; (15)Molar Volume: 380.713 cm³; (16)Polarizability: 41.731×10^-24cm³; (17)Surface Tension: 33.844 dyne/cm; (18)Enthalpy of Vaporization: 86.218 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(CCCCCCCCCCC)CC(O)C1CCCCCC
(2)InChI: InChI=1/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3
(3)InChIKey: LRXRIVSWHMVULO-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3
(5)Std. InChIKey: LRXRIVSWHMVULO-UHFFFAOYSA-N