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123041-25-8

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Basic Information
CAS No.: 123041-25-8
Name: 3-Methylbutan-2-yl nitrate
Molecular Structure:
Molecular Structure of 123041-25-8 (3-Methylbutan-2-yl nitrate)
Formula: C5H11NO3
Molecular Weight: 133.1457
Synonyms: CID86192;
Density: 1.016 g/cm3
Boiling Point: 138.3 °C at 760 mmHg
Flash Point: 41.3 °C
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Specification

The 3-Methylbutan-2-yl nitrate, with the CAS registry number of 123041-25-8, is also known as CID86192. This chemical's molecular formula is C5H11NO3 and molecular weight is 133.1457. What's more, its IUPAC name is called 3-Methylbutan-2-yl nitrate.

Physical properties about 3-Methylbutan-2-yl nitrate are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.75; (6)ACD/BCF (pH 7.4): 33.75; (7)ACD/KOC (pH 5.5): 432.03; (8)ACD/KOC (pH 7.4): 432.03; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 32.89 cm3; (15)Molar Volume: 130.9 cm3; (16)Surface Tension: 29 dyne/cm; (17)Density: 1.016 g/cm3; (18)Flash Point: 41.3 °C; (19)Enthalpy of Vaporization: 36.01 kJ/mol; (20)Boiling Point: 138.3 °C at 760 mmHg; (21)Vapour Pressure: 8.42 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)OC(C)C(C)C
(2) InChI: InChI=1/C5H11NO3/c1-4(2)5(3)9-6(7)8/h4-5H,1-3H3
(3) InChIKey: OTVLXFGCWJFXJU-UHFFFAOYAS