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68711-40-0

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Basic Information
CAS No.: 68711-40-0
Name: (3S,4S)-3-Hexyl-4-[(S)-2-hydroxytridecyl]-2-oxetanone
Article Data: 48
Molecular Structure:
Molecular Structure of 68711-40-0 ((3S,4S)-3-Hexyl-4-[(S)-2-hydroxytridecyl]-2-oxetanone)
Formula: C22H42O3
Molecular Weight: 354.574
Synonyms: 2-Oxetanone,3-hexyl-4-(2-hydroxytridecyl)-, [3S-[3a,4b(R*)]]-;(3S,4S)-3-Hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one;
Density: 0.935g/cm3
Melting Point: 63-64 °C
Boiling Point: 467.893 °C at 760 mmHg
Flash Point: 176.152 °C
PSA: 46.53000
LogP: 6.17030
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Specification

The (3S,4S)-3-Hexyl-4-[(S)-2-hydroxytridecyl]-2-oxetanone, with cas registry number 68711-40-0, has the systematic name of (3S)-3-hexyl-4-(2-hydroxytridecyl)oxetan-2-one.

Physical properties about this chemical are: (1)ACD/LogP: 6.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.887; (4)ACD/LogD (pH 7.4): 6.887; (5)ACD/BCF (pH 5.5): 100884.008; (6)ACD/BCF (pH 7.4): 100884.008; (7)ACD/KOC (pH 5.5): 132835.719; (8)ACD/KOC (pH 7.4): 132835.719; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 105.211 cm3; (15)Molar Volume: 379.146 cm3; (16)Polarizability: 41.709×10-24cm3; (17)Surface Tension: 34.407 dyne/cm; (18)Enthalpy of Vaporization: 84.165 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCCCCCCCCCCC(CC1[C@@H](C(=O)O1)CCCCCC)O
(2)InChI: InChI=1/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19?,20-,21?/m0/s1
(3)InChIKey: RSOUWOFYULUWNE-KBWCOIMZBO
(4)Std. InChI: InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21-20(22(24)25-21)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19?,20-,21?/m0/s1
(5)Std. InChIKey: RSOUWOFYULUWNE-KBWCOIMZSA-N