2-(Isopropylamino)ethanol

C₅H₁₃NOCAS 109-56-8103.16 g/mol

Open in Covalent MOL file

Alcohol Secondary amine

Properties

Molecular formula: C₅H₁₃NO
Molar mass: 103.16 g/mol
Exact mass: 103.0997 Da
Density: 0.8977 g/mL (at 25 °C)
Melting point: 128.5 °C
Boiling point: 173 °C
logP: -0.02Crippen estimate
Polar surface area: 32.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed30.8% of notifiers
H312 Harmful in contact with skin25.2% of notifiers
H315 Causes skin irritation25.8% of notifiers
H318 Causes serious eye damage25.2% of notifiers
H335 May cause respiratory irritation24.5% of notifiers

Aggregated from 159 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

109-56-8

SMILES

CC(C)NCCO

InChIKey

RILLZYSZSDGYGV-UHFFFAOYSA-N

InChI

InChI=1S/C5H13NO/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.86 (t, J = 7.0 Hz, 2H), 2.98 (t, J = 7.0 Hz, 2H), 2.90 (sept, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.20 (br s, 1H), 1.10 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 65.2, 51.1, 49.6, 24.2.

[M + H]+

[M + H]+ Calcd for C5H14NO 104.1070

[M + Na]+

[M + Na]+ Calcd for C5H13NNaO 126.0889

[M − H]−

[M − H]− Calcd for C5H12NO 102.0924

Elemental analysis

Anal. Calcd for C5H13NO: C, 58.21; H, 12.70; N, 13.58.