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(3S,4S)-3-Hexyl-4-[(2R)-2-hydroxytridecyl]-2-oxetanone

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Name

(3S,4S)-3-Hexyl-4-[(2R)-2-hydroxytridecyl]-2-oxetanone

EINECS 418-650-2
CAS No. 104872-06-2 Density 0.935 g/cm3
PSA 46.53000 LogP 6.17030
Solubility N/A Melting Point 61-62 °C
Formula C22H42O3 Boiling Point 467.9 °C at 760 mmHg
Molecular Weight 354.574 Flash Point 176.2 °C
Transport Information N/A Appearance N/A
Safety 60-61 Risk Codes 50/53
Molecular Structure Molecular Structure of 104872-06-2 ((3S,4S)-3-HEXYL-4-[(R)-2-(HYDROXYTRIDECYL)]OXETAN-2-ONE) Hazard Symbols DangerousN
Synonyms

2-Oxetanone,3-hexyl-4-(2-hydroxytridecyl)-, [3S-[3a,4b(S*)]]-;

Article Data 48

(3S,4S)-3-Hexyl-4-[(2R)-2-hydroxytridecyl]-2-oxetanone Specification

This chemical is called (3S,4S)-3-Hexyl-4-[(2R)-2-hydroxytridecyl]-2-oxetanone, and it can also be named as 2-oxetanone, 3-hexyl-4-[(2R)-2-hydroxytridecyl]-, (3S,4S)-. With the molecular formula of C22H42O3, its molecular weight is 354.57. The CAS registry number of this chemical is 104872-06-2.

Other characteristics of the (3S,4S)-3-Hexyl-4-[(2R)-2-hydroxytridecyl]-2-oxetanone can be summarised as followings: (1).ACD/LogP: 6.97; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.97; (4)ACD/LogD (pH 7.4): 6.97; (5)ACD/BCF (pH 5.5): 116013.86; (6)ACD/BCF (pH 7.4): 116013.86; (7)ACD/KOC (pH 5.5): 146809.53; (8)ACD/KOC (pH 7.4): 146809.53; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 105.21 cm3; (15)Molar Volume: 379.1 cm3; (16)Polarizability: 41.7×10-24cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 0.935 g/cm3; (19)Flash Point: 176.2 °C; (20)Enthalpy of Vaporization: 84.17 kJ/mol; (21)Boiling Point: 467.9 °C at 760 mmHg; (22)Vapour Pressure: 1.01E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Avoid releasing it to the environment. Refer to special instructions / safety data sheets if you use it. Moreover, this material and its container must be disposed of as hazardous waste. 

You can still convert the following datas into molecular structure: 
1.SMILES: O=C1O[C@@H](C[C@H](O)CCCCCCCCCCC)[C@@H]1CCCCCC
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+/m1/s1
3.InChIKey: RSOUWOFYULUWNE-HKBOAZHABK

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