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CAS No.: | 136705-66-3 |
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Name: | (3S,6S)-3,6-OCTANEDIOL |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C8H18O2 |
Molecular Weight: | 146.23 |
Synonyms: | 3,6-Octanediol,[S-(R*,R*)]-; |
Density: | 0.935 g/cm3 |
Melting Point: | 49-51°C |
Boiling Point: | 240.8 °C at 760 mmHg |
Flash Point: | 124.5 °C |
Appearance: | white needle-like crystals |
Safety: | 24/25 |
PSA: | 40.46000 |
LogP: | 1.30840 |
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The 3,6-Octanediol,(3S,6S)-, with CAS registry number 136705-66-3, belongs to the following product categories: (1)Chiral Compounds; (2)Diols. It has the systematic name of (3S,6S)-octane-3,6-diol. This chemical is a kind of white needle-like crystals. When use this chemical, please avoid contact with skin and eyes.
Physical properties of 3,6-Octanediol,(3S,6S)-: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 2.13; (6)ACD/BCF (pH 7.4): 2.13; (7)ACD/KOC (pH 5.5): 59.76; (8)ACD/KOC (pH 7.4): 59.76; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 42.09 cm3; (15)Molar Volume: 156.3 cm3; (16)Polarizability: 16.68×10-24cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 0.935 g/cm3; (19)Flash Point: 124.5 °C; (20)Enthalpy of Vaporization: 55.52 kJ/mol; (21)Boiling Point: 240.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00645 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H](CC)CC[C@@H](O)CC
(2)InChI: InChI=1/C8H18O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1
(3)InChIKey: BCKOQWWRTRBSGR-YUMQZZPRBK
(4)Std. InChI: InChI=1S/C8H18O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1
(5)Std. InChIKey: BCKOQWWRTRBSGR-YUMQZZPRSA-N