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Basic Information
CAS No.: 22741-52-2
Name: 3-(tert-butylamino)propane-1,2-diol
Article Data: 11
Molecular Structure:
Molecular Structure of 22741-52-2 (3-(tert-butylamino)propane-1,2-diol)
Formula: C7H17NO2
Molecular Weight: 147.217
Synonyms: 1,2-Propanediol, 3-[(1,1-dimethylethyl)amino]-;
EINECS: 245-190-8
Density: 0.992 g/cm3
Boiling Point: 262.4 °C at 760 mmHg
Flash Point: 109.1 °C
PSA: 52.49000
LogP: 0.11860
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Specification

The 1,2-Propanediol,3-[(1,1-dimethylethyl)amino]-, with the CAS registry number of 22741-52-2, is also known as 1,2-Propanediol, 3-[(1,1-dimethylethyl)amino]-. Its EINECS registry number is 245-190-8. This chemical's molecular formula is C7H17NO2 and molecular weight is 147.22. What's more, its IUPAC name is 3-(tert-Butylamino)propane-1,2-diol.

Physical properties about the 1,2-Propanediol,3-[(1,1-dimethylethyl)amino]- are: (1)ACD/LogP: -0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.4; (4)ACD/LogD (pH 7.4): -2.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 21.7 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 41.06 cm3; (15)Molar Volume: 148.3 cm3; (16)Surface Tension: 36.4 dyne/cm; (17)Density: 0.992 g/cm3; (18)Flash Point: 109.1 °C; (19)Boiling Point: 262.4 °C at 760 mmHg; (20)Enthalpy of Vaporization: 58.1 kJ/mol; (21)Vapour Pressure: 0.00155 mmHg at 25 °C.

Preparation: this chemical is prepared by tert-Butyl-(2,2-dimethyl-[1,3]dioxolan-4-ylmethyl)-amine. The reaction needs reagents Hydrochloric acid and solvent H2O. The reaction time is 3 h. The yield is about 33 %.



Uses: it is used to produce other chemicals. For example, it is used to produce 2-Methyl-benzoic acid 3-tert-butylamino-2-hydroxy-propyl ester. This reaction needs reagent Pyridine. Meanwhile, it needs solvent Toluene. The reaction time is 2 h with reaction temperature of 38 °C.



You can still convert the following datas into molecular structure:
(1) SMILES: OCC(O)CNC(C)(C)C
(2) InChI: InChI=1/C7H17NO2/c1-7(2,3)8-4-6(10)5-9/h6,8-10H,4-5H2,1-3H3
(3) InChIKey: JWBMVCAZXJMSOX-UHFFFAOYAO