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4131-68-4

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Basic Information
CAS No.: 4131-68-4
Name: 2-hydroxy-2,4-dimethylvaleronitrile
Article Data: 4
Molecular Structure:
Molecular Structure of 4131-68-4 (2-hydroxy-2,4-dimethylvaleronitrile)
Formula: C7H13NO
Molecular Weight: 127.186
Synonyms: Valeronitrile,2-hydroxy-2,4-dimethyl- (6CI,7CI,8CI);2-Hydroxy-2,4-dimethylpentanenitrile;Methyl isobutyl ketone cyanohydrin;
EINECS: 223-947-3
Density: 0.939 g/cm3
Boiling Point: 224 °C at 760 mmHg
Flash Point: 89.3 °C
PSA: 44.02000
LogP: 1.30708
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    2-hydroxy-2,4-dimethylvaleronitrile

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  • 2-HYDROXY-2,4-DIMETHYLVALERONITRILE

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    2-HYDROXY-2,4-DIMETHYLVALERONITRILE

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Specification

The CAS register number of Pentanenitrile,2-hydroxy-2,4-dimethyl- is 4131-68-4. The systematic name about this chemical is 2-hydroxy-2,4-dimethylpentanenitrile. The molecular formula about this chemical is C7H13NO and the molecular weight is 127.18422.

Physical properties about Pentanenitrile,2-hydroxy-2,4-dimethyl- are: (1)ACD/LogP: 0.86; (2)ACD/LogD (pH 5.5): 0.86; (3)ACD/LogD (pH 7.4): 0.86; (4)ACD/BCF (pH 5.5): 2.67; (5)ACD/BCF (pH 7.4): 2.67; (6)ACD/KOC (pH 5.5): 70.32; (7)ACD/KOC (pH 7.4): 70.31; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 33.02Å2; (12)Index of Refraction: 1.442; (13)Molar Refractivity: 35.85 cm3; (14)Molar Volume: 135.3 cm3; (15)Polarizability: 14.21x10-24cm3; (16)Surface Tension: 34.5 dyne/cm; (17)Flash Point: 89.3 °C; (18)Enthalpy of Vaporization: 53.54 kJ/mol; (19)Boiling Point: 224 °C at 760 mmHg; (20)Vapour Pressure: 0.0188 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CC(O)(C)CC(C)C
(2)InChI: InChI=1/C7H13NO/c1-6(2)4-7(3,9)5-8/h6,9H,4H2,1-3H3
(3)InChIKey: DWZKXPAWEWMLEJ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C7H13NO/c1-6(2)4-7(3,9)5-8/h6,9H,4H2,1-3H3
(5)Std. InChIKey: DWZKXPAWEWMLEJ-UHFFFAOYSA-N