Butylethanolamine

C₆H₁₅NOCAS 111-75-1117.19 g/mol

Open in Covalent MOL file

Alcohol Secondary amine

Properties

Molecular formula: C₆H₁₅NO
Molar mass: 117.19 g/mol
Exact mass: 117.1154 Da
Density: 0.89 g/mL
Melting point: −2 °C
Boiling point: 199 °C
logP: 0.37Crippen estimate
Polar surface area: 32.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 5

Hazards

Danger

H302 Harmful if swallowed85.3% of notifiers
H314 Causes severe skin burns and eye damage78.6% of notifiers
H315 Causes skin irritation21.4% of notifiers
H318 Causes serious eye damage90.3% of notifiers
H335 May cause respiratory irritation83.7% of notifiers
H336 May cause drowsiness or dizziness14.6% of notifiers

Aggregated from 859 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

111-75-1

SMILES

CCCCNCCO

InChIKey

LJDSTRZHPWMDPG-UHFFFAOYSA-N

InChI

InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3

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), 2.62 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.51 (quint, J = 7.0 Hz, 2H), 1.27 (sext, J = 7.0 Hz, 2H), 1.20 (br s, 1H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 64.9, 52.4, 48.9, 34.4, 20.5, 13.7.

[M + H]+

[M + H]+ Calcd for C6H16NO 118.1226

[M + Na]+

[M + Na]+ Calcd for C6H15NNaO 140.1046

[M − H]−

[M − H]− Calcd for C6H14NO 116.1081

Elemental analysis

Anal. Calcd for C6H15NO: C, 61.49; H, 12.90; N, 11.95.