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1,3-Butanediol,2,2-dimethyl-

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Name

1,3-Butanediol,2,2-dimethyl-

EINECS
CAS No. 76-35-7 Density 0.96 g/cm3
Solubility Melting Point
Formula C6H14O2 Boiling Point 200.5 °C at 760 mmHg
Molecular Weight 118.17 Flash Point 87.6 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 76-35-7 (1,3-Butanediol,2,2-dimethyl-) Hazard Symbols
Synonyms

2,2-Dimethylbutane-1,3-diol;2,2,3,3-Tetrafluoropropyl alcohol;

 

1,3-Butanediol,2,2-dimethyl- Specification

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.

1,3-Butanediol,2,2-dimethyl- can be prepared by 2,2-dimethyl-3-oxo-butyraldehyde.

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

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