Basic Information | Post buying leads | Suppliers | Cas Database |
The 1,3-Butanediol,2,2-dimethyl-, with the CAS registry number 76-35-7, is also known as 2,2,3,3-Tetrafluoropropyl alcohol. This chemical's molecular formula is C6H14O2 and molecular weight is 118.17. What's more, its IUPAC name is 2,2-Dimethylbutane-1,3-diol.
Physical properties of 1,3-Butanediol,2,2-dimethyl- are: (1)ACD/LogP: 0.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.96; (8)ACD/KOC (pH 7.4): 23.96; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 32.84 cm3; (15)Molar Volume: 123 cm3; (16)Polarizability: 13.01×10-24 cm3; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 87.6 °C; (20)Enthalpy of Vaporization: 50.8 kJ/mol; (21)Boiling Point: 200.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0805 mmHg at 25 °C.
Preparation: this chemical can be prepared by 2,2-dimethyl-3-oxo-butyraldehyde. This reaction will need reagent LiAlH4 and solvent diethyl ether.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C(C)(C)CO)O
(2)InChI: InChI=1S/C6H14O2/c1-5(8)6(2,3)4-7/h5,7-8H,4H2,1-3H3
(3)InChIKey: QXKKYNIWAYERHT-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | skin | > 10mL/kg (10mL/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. Link to PubMed | |
rat | LD50 | oral | 10mL/kg (10mL/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. Link to PubMed |