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2854-16-2

Basic Information
CAS No.: 2854-16-2
Name: 1-Amino-2-methylpropan-2-ol
Article Data: 51
Molecular Structure:
Molecular Structure of 2854-16-2 (1-Amino-2-methylpropan-2-ol)
Formula: C4H11NO
Molecular Weight: 89.1374
Synonyms: 1,1-Dimethylethanolamine;2-Amino-a,a-dimethylethanol;2-Hydroxy-2-methyl-1-propylamine;2-Hydroxyisobutylamine;2-Methyl-2-hydroxypropylamine;3-Amino-2-methyl-2-propanol;NSC 17697;1-amino-2-methylpropan-2-ol;2-Aminodimethylethanol;
Density: 0.93 g/cm3
Melting Point: 8.72°C (estimate)
Boiling Point: 167.2 °C at 760 mmHg
Flash Point: 54.9 °C
Hazard Symbols: Xn
Risk Codes: 22-37/38-41
Safety: 26-39
PSA: 46.25000
LogP: 0.41630
Synthetic route
344868-41-3

1-dibenzylamino-2-methyl-propan-2-ol

2854-16-2

1-Amino-2-methyl-propan-2-ol

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 24h;99%
625-08-1

3-Hydroxy-3-methylbutyric acid

2854-16-2

1-Amino-2-methyl-propan-2-ol

Conditions
ConditionsYield
Stage #1: 3-Hydroxy-3-methylbutyric acid With 4-methyl-morpholine; diphenyl phosphoryl azide In tetrahydrofuran at 25℃; for 2.25h; Curtius Rearrangement;
Stage #2: With water In tetrahydrofuran for 2h; Reagent/catalyst; Reflux;
85%
75-86-5

2-hydroxy-2-methylpropanenitrile

2854-16-2

1-Amino-2-methyl-propan-2-ol

Conditions
ConditionsYield
Stage #1: 2-hydroxy-2-methylpropanenitrile With lithium aluminium tetrahydride In diethyl ether at 0 - 20℃; for 23h; Inert atmosphere;
Stage #2: With Glauber's salt at 0 - 20℃; for 8h; Inert atmosphere;
81%
Stage #1: 2-hydroxy-2-methylpropanenitrile With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 4.25h; Reflux;
Stage #2: With potassium fluoride; Glauber's salt In tetrahydrofuran at 0 - 35℃;
56%
With lithium aluminium tetrahydride51.5%
558-30-5

2-methyl-1,2-epoxypropane

2854-16-2

1-Amino-2-methyl-propan-2-ol

Conditions
ConditionsYield
With ammonia In methanol67.9%
Stage #1: 2-methyl-1,2-epoxypropane With triethylamine; benzylamine In water at 20℃;
Stage #2: With 5% Pd(II)/C(eggshell); hydrogen In methanol at 20℃; for 1.5h;
62%
With ammonia; water at 120℃; for 0.5h; Microwave irradiation;44%
73825-96-4

1-(ethylamino)-2-methylpropan-2-ol

A

75-04-7

ethylamine

B

2854-16-2

1-Amino-2-methyl-propan-2-ol

C

75-07-0

acetaldehyde

D

67-64-1

acetone

Conditions
ConditionsYield
With water at 25℃; anodic oxidation, pH 10, carbonate buffer; Further byproducts given;A 35%
B 18%
C 34%
D 43%
73825-96-4

1-(ethylamino)-2-methylpropan-2-ol

A

50-00-0

formaldehyd

B

75-04-7

ethylamine

C

2854-16-2

1-Amino-2-methyl-propan-2-ol

D

75-07-0

acetaldehyde

E

67-64-1

acetone

Conditions
ConditionsYield
With water at 25℃; Product distribution; Mechanism; anodic oxidation, carbonate buffer, pH 10; effect of substituents investigated with different types of β-alkanolamines;A 18%
B 35%
C 18%
D 34%
E 43%
558-30-5

2-methyl-1,2-epoxypropane

A

79365-81-4

1,1,5,5-tetramethyl-3-azapentane-1,5-diol

B

2854-16-2

1-Amino-2-methyl-propan-2-ol

Conditions
ConditionsYield
With ammonium hydroxide at 100℃; for 15h; sealed vial;A 40%
B n/a
14352-53-5

2-hydroxy-2-methyl-propionaldehyde oxime

2854-16-2

1-Amino-2-methyl-propan-2-ol

Conditions
ConditionsYield
With ethanol; nickel at 100℃; under 58840.6 Torr;
With hydrogen; nickel In methanol

azido-tert-butyl alcohol

2854-16-2

1-Amino-2-methyl-propan-2-ol

Conditions
ConditionsYield
With ethanol; platinum Hydrogenation;
917-64-6

methyl magnesium iodide

459-73-4

GlyOEt*HCl

2854-16-2

1-Amino-2-methyl-propan-2-ol

Conditions
ConditionsYield
With diethyl ether
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Specification

The 2-Propanol,1-amino-2-methyl-, with the CAS registry number 2854-16-2, has the systematic name and IUPAC name of 1-amino-2-methylpropan-2-ol. It is a kind of irritant chemical, and belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C4H11NO.

The physical properties of 2-Propanol,1-amino-2-methyl- are as followings: (1)ACD/LogP: -0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.69; (4)ACD/LogD (pH 7.4): -2.97; (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: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 25.61 cm3; (15)Molar Volume: 95.7 cm3; (16)Polarizability: 10.15×10-24cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 0.93 g/cm3; (19)Flash Point: 54.9 °C; (20)Enthalpy of Vaporization: 47.01 kJ/mol; (21)Boiling Point: 167.2 °C at 760 mmHg; (22)Vapour Pressure: 0.566 mmHg at 25°C. 

You can still convert the following datas into molecular structure:
(1)SMILES: OC(C)(C)CN
(2)InChI: InChI=1/C4H11NO/c1-4(2,6)3-5/h6H,3,5H2,1-2H3
(3)InChIKey: LXQMHOKEXZETKB-UHFFFAOYAA

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LCLo inhalation 1095ppm/18H (1095ppm)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961.
mouse LD50 oral 2450mg/kg (2450mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961.
rabbit LDLo skin 1960mg/kg (1960mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961.
rat LDLo oral 3gm/kg (3000mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961.