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18598-93-1

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Basic Information
CAS No.: 18598-93-1
Name: Acetic acid, 2-nitro-, 1,1-dimethylethyl ester
Molecular Structure:
Molecular Structure of 18598-93-1 (Acetic acid, 2-nitro-, 1,1-dimethylethyl ester)
Formula: C6H11NO4
Molecular Weight: 161.158
Synonyms: 2-Methyl-2-propanyl nitroacetate;
Density: 1.12 g/cm3
Boiling Point: 203.955 °C at 760 mmHg
Flash Point: 81.327 °C
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Specification

The tert-Butyl nitroacetate, with the CAS registry number 18598-93-1, is also known as Acetic acid, 2-nitro-, 1,1-dimethylethyl ester. This chemical's molecular formula is C6H11NO4 and molecular weight is 161.16. What's more, its systematic name is 2-Methyl-2-propanyl nitroacetate.

Physical properties of tert-Butyl nitroacetate are: (1)ACD/LogP: 1.573; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): -0.09; (5)ACD/BCF (pH 5.5): 5.57; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 102.96; (8)ACD/KOC (pH 7.4): 3.71; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 37.609 cm3; (15)Molar Volume: 143.885 cm3; (16)Polarizability: 14.909×10-24cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 81.327 °C; (20)Enthalpy of Vaporization: 44.018 kJ/mol; (21)Boiling Point: 203.955 °C at 760 mmHg; (22)Vapour Pressure: 0.3 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)C[N+]([O-])=O
(2)Std. InChI: InChI=1S/C6H11NO4/c1-6(2,3)11-5(8)4-7(9)10/h4H2,1-3H3
(3)Std. InChIKey: QMQBQFMIOXUDNV-UHFFFAOYSA-N