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CAS No.: | 6622-06-6 |
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Name: | N-TERT-BUTYL-SUCCINAMIC ACID |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C8H15NO3 |
Molecular Weight: | 173.2096 |
Synonyms: | N-tert-Butyl-succinamic acid;4-(tert-Butylamino)-4-oxobutanoic acid;3-[N-(tert-Butyl)carbamoyl]propanoic acid; |
Density: | 1.074 g/cm3 |
Boiling Point: | 372.4 °C at 760 mmHg |
Flash Point: | 179 °C |
PSA: | 66.40000 |
LogP: | 1.15680 |
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The Butanoic acid,4-[(1,1-dimethylethyl)amino]-4-oxo-, with the CAS registry number of 6622-06-6, is also known as N-tert-Butyl-succinamic acid. The molecular formula of this chemical is C8H15NO3 and its molecular weight is 173.2096. What's more, its IUPAC name is 4-(tert-Butylamino)-4-oxobutanoic acid.
Physical properties about Butanoic acid,4-[(1,1-dimethylethyl)amino]-4-oxo- are: (1)ACD/LogP: -0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.71; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 46.61 Å2; (11)Index of Refraction: 1.461; (12)Molar Refractivity: 44.26 cm3; (13)Molar Volume: 161.1 cm3; (14)Polarizability: 17.54×10-24 cm3; (15)Surface Tension: 38 dyne/cm; (16)Density: 1.074 g/cm3; (17)Flash Point: 179 °C; (18)Enthalpy of Vaporization: 68.03 kJ/mol; (19)Boiling Point: 372.4 °C at 760 mmHg; (20)Vapour Pressure: 1.44E-06 mmHg at 25 °C.
Uses of Butanoic acid,4-[(1,1-dimethylethyl)amino]-4-oxo-: it is used to produce other chemicals. For example, it is used to produce 1,4-Dithiintetracarboxylic N,N'-di-tert-butyldiimide. The reaction needs reagent SOCl2 and solvent Dioxane. The reaction time is 4 hours with reaction temperature of 50 °C. The yield is about 52 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NC(C)(C)C)CCC(=O)O
(2) InChI: InChI=1/C8H15NO3/c1-8(2,3)9-6(10)4-5-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)
(3) InChIKey: PDGXYMRZBNNOTC-UHFFFAOYAO