Basic Information | Post buying leads | Suppliers | Cas Database |
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 | Hazard Symbols | N | |
Synonyms |
2-Oxetanone,3-hexyl-4-(2-hydroxytridecyl)-, [3S-[3a,4b(S*)]]-; |
Article Data | 48 |
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