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CAS No.: | 78-65-9 |
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Name: | 3,6-DIMETHYL-3,6-OCTANEDIOL |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C10H22O2 |
Molecular Weight: | 174.283 |
Synonyms: | 3,6-Dimethyl-3,6-octanediol;3,6-Dimethyloctane-3,6-diol;Octane-3,6-diol, 3,6-dimethyl-; |
EINECS: | 201-130-2 |
Density: | 0.923 g/cm3 |
Melting Point: | 45-48℃ |
Boiling Point: | 244.3 °C at 760 mmHg |
Flash Point: | 103.2 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 40.46000 |
LogP: | 2.08860 |
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This chemical is called 3,6-Octanediol,3,6-dimethyl-, and it can also be named as 3,6-Dimethyl-3,6-octanediol. With the molecular formula of C10H22O2, its molecular weight is 174.28. The CAS registry number of this chemical is 78-65-9, and its EINECS number is 201-130-2. The systematic name of this chemical is 3,6-Dimethyloctane-3,6-diol. Additionally, this chemical should be sealed in the container.
Other characteristics of the 3,6-Octanediol,3,6-dimethyl- can be summarised as follows: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.23; (6)ACD/BCF (pH 7.4): 7.23; (7)ACD/KOC (pH 5.5): 143.44; (8)ACD/KOC (pH 7.4): 143.44; (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: 1.456; (14)Molar Refractivity: 51.37 cm3; (15)Molar Volume: 188.7 cm3; (16)Polarizability: 20.36×10-24 cm3; (17)Surface Tension: 33.3 dyne/cm; (18)Density: 0.923 g/cm3; (19)Flash Point: 103.2 °C; (20)Enthalpy of Vaporization: 55.93 kJ/mol; (21)Boiling Point: 244.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00515 mmHg at 25°C.
When you are using this chemical, please be cautious about it as follows: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: OC(CCC(O)(C)CC)(C)CC
2.InChI: InChI=1/C10H22O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-8H2,1-4H3
3.InChIKey: WMEDSSFYIKNTNG-UHFFFAOYAS