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123024-70-4

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Basic Information
CAS No.: 123024-70-4
Name: 3-methylpentan-2-yl nitrate
Molecular Structure:
Molecular Structure of 123024-70-4 (3-methylpentan-2-yl nitrate)
Formula: C6H13NO3
Molecular Weight: 147.174
Synonyms: 2-Pentanol,3-methyl-, nitrate (9CI);
Density: 0.997 g/cm3
Boiling Point: 161.1 °C at 760 mmHg
Flash Point: 49.3 °C
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Specification

The 2-Pentanol, 3-methyl-, 2-nitrate, with the CAS registry number of 123024-70-4, is also known as 2-Pentanol, 3-methyl-, nitrate (9CI). This chemical's molecular formula is C6H13NO3 and molecular weight is 147.1723. What's more, its IUPAC name is 3-Methylpentan-2-yl nitrate.

Physical properties about 2-Pentanol, 3-methyl-, 2-nitrate are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 85.51; (6)ACD/BCF (pH 7.4): 85.51; (7)ACD/KOC (pH 5.5): 840.55; (8)ACD/KOC (pH 7.4): 840.55; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.422; (14)Molar Refractivity: 37.53 cm3; (15)Molar Volume: 147.4 cm3; (16)Surface Tension: 29.5 dyne/cm; (17)Density: 0.997 g/cm3; (18)Flash Point: 49.3 °C; (19)Enthalpy of Vaporization: 38.13 kJ/mol; (20)Boiling Point: 161.1 °C at 760 mmHg; (21)Vapour Pressure: 3.01 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])OC(C)C(C)CC
(2) InChI: InChI=1/C6H13NO3/c1-4-5(2)6(3)10-7(8)9/h5-6H,4H2,1-3H3
(3) InChIKey: IEHIEWLLOPOHIZ-UHFFFAOYAT