3,6-Octanediol,(3S,6S)- supplier

Name
(3S,6S)-3,6-OCTANEDIOL
EINECS
CAS No. 136705-66-3
Article Data1
CAS DataBase
Density 0.935 g/cm³
Solubility
Melting Point 49-51°C
Formula C₈H₁₈O₂
Boiling Point 240.8 °C at 760 mmHg
Molecular Weight 146.23
Flash Point 124.5 °C
Transport Information
Appearance white needle-like crystals
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3,6-Octanediol,[S-(R*,R*)]-;
PSA 40.46000
LogP 1.30840

3,6-Octanediol,(3S,6S)- Specification

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

Product Name

(3S,6S)-3,6-OCTANEDIOL

3,6-Octanediol,(3S,6S)- Specification

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