3-Isopropoxypropylamine

C₆H₁₅NOCAS 2906-12-9117.19 g/mol

Open in Covalent MOL file

Ether Primary amine

Properties

Molecular formula: C₆H₁₅NO
Molar mass: 117.19 g/mol
Exact mass: 117.1154 Da
Density: 0.845 g/mL (at 20 °C)
Boiling point: 85–86 °C (at 102 Torr)
logP: 0.76Crippen estimate
Polar surface area: 35.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed70.6% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction70.6% of notifiers
H318 Causes serious eye damage71.9% of notifiers
H335 May cause respiratory irritation70.6% of notifiers
H412 Harmful to aquatic life with long lasting effects71.2% of notifiers

Aggregated from 153 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

2906-12-9

SMILES

CC(C)OCCCN

InChIKey

VHYUNSUGCNKWSO-UHFFFAOYSA-N

InChI

InChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.60 (sept, J = 7.0 Hz, 1H), 3.45 (t, J = 7.0 Hz, 2H), 2.68 (t, J = 7.0 Hz, 2H), 1.84 (quint, J = 7.0 Hz, 2H), 1.20 (br s, 2H), 1.19 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 72.1, 64.5, 38.6, 35.4, 23.0.

[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.