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25252-68-0

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Basic Information
CAS No.: 25252-68-0
Name: 5-hydroxy-4,4-dimethylvaleronitrile
Article Data: 6
Molecular Structure:
Molecular Structure of 25252-68-0 (5-hydroxy-4,4-dimethylvaleronitrile)
Formula: C7H13NO
Molecular Weight: 127.186
Synonyms: Valeronitrile,5-hydroxy-4,4-dimethyl- (6CI,7CI,8CI);5-Hydroxy-4,4-dimethylpentanenitrile;5-Hydroxy-4,4-dimethylvaleronitrile;
EINECS: 246-760-9
Density: 0.941 g/cm3
Boiling Point: 240.1 °C at 760 mmHg
Flash Point: 99 °C
PSA: 44.02000
LogP: 1.30868
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Specification

The Pentanenitrile,5-hydroxy-4,4-dimethyl-, with the CAS registry number 25252-68-0, is also known as 5-Hydroxy-4,4-dimethylvaleronitrile. This chemical's molecular formula is C7H13NO and molecular weight is 127.18. What's more, its systematic name is 5-Hydroxy-4,4-dimethylpentanenitrile and its EINECS number is 246-760-9.

Physical properties of Pentanenitrile,5-hydroxy-4,4-dimethyl- are: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (4)ACD/LogD (pH 7.4): 0.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.41; (8)ACD/KOC (pH 7.4): 28.41; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 35.89 cm3; (15)Molar Volume: 135 cm3; (16)Polarizability: 14.22×10-24 cm3; (17)Surface Tension: 36 dyne/cm; (18)Density: 0.941 g/cm3; (19)Flash Point: 99 °C; (20)Enthalpy of Vaporization: 55.44 kJ/mol; (21)Boiling Point: 240.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00675 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCC(C)(C)CO
(2)InChI: InChI=1/C7H13NO/c1-7(2,6-9)4-3-5-8/h9H,3-4,6H2,1-2H3
(3)InChIKey: LPRMANDJSIXLBP-UHFFFAOYSA-N