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CAS No.: | 2935-44-6 |
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Name: | 2,5-Hexanediol |
Article Data: | 72 |
Molecular Structure: | |
Formula: | C6H14O2 |
Molecular Weight: | 118.176 |
Synonyms: | Diisopropanol;NSC 3699;Hexane-2,5-diol; |
EINECS: | 220-910-3 |
Density: | 0.958 g/cm3 |
Melting Point: | 43°C |
Boiling Point: | 213.424 °C at 760 mmHg |
Flash Point: | 101.667 °C |
Solubility: | soluble in water, ethanol, diethyl ether |
Appearance: | clear colorless to light yellow viscous liquid |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36-37/39 |
PSA: | 40.46000 |
LogP: | 0.52820 |
Reported in EPA TSCA Inventory.
The 2,5-Dihydroxyhexane, with the CAS registry number 2935-44-6, is also known as Hexane-2,5-diol. It belongs to the product categories of Building Blocks; Chemical Synthesis; Organic Building Blocks; Oxygen Compounds; Polyols. Its EINECS number is 220-910-3. This chemical's molecular formula is C6H14O2 and molecular weight is 118.17. What's more, its systematic name is 2,5-Hexanediol. This chemical should be sealed and stored in a cool and dry place. It is used as solvents and organic synthesis intermediates.
Physical properties of 2,5-Dihydroxyhexane are: (1)ACD/LogP: -0.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.06; (4)ACD/LogD (pH 7.4): -0.06; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 22.10; (8)ACD/KOC (pH 7.4): 22.10; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 32.833 cm3; (15)Molar Volume: 123.341 cm3; (16)Polarizability: 13.016×10-24cm3; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 0.958 g/cm3; (19)Flash Point: 101.667 °C; (20)Enthalpy of Vaporization: 52.308 kJ/mol; (21)Boiling Point: 213.424 °C at 760 mmHg; (22)Vapour Pressure: 0.04 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-Nitrohexane-2,5-diol at the temperature of 90 °C. This reaction will need reagents Bu3SnH, AIBN and solvent benzene with the reaction time of 2 hours. The yield is about 64.9%.
Uses of 2,5-Dihydroxyhexane: it can be used to produce 2,5-dimethyl-tetrahydro-furan at the temperature of 135 °C. It will need catalyst Nafion-H with the reaction time of 5 hours. The yield is about 91%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(C)CCC(O)C
(2)Std. InChI: InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
(3)Std. InChIKey: OHMBHFSEKCCCBW-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 4846mg/kg (4846mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 669, 1956. | |
rabbit | LD50 | skin | 16300uL/kg (16.3mL/kg) | Journal of Industrial Hygiene and Toxicology. Vol. 30, Pg. 63, 1948. | |
rat | LD50 | oral | 2gm/kg (2000mg/kg) | Journal of Agricultural and Food Chemistry. Vol. 23, Pg. 418, 1975. |