(S)-(+)-1-Iodo-2-methylbutane

C₅H₁₁ICAS 29394-58-9198.05 g/mol

Open in Covalent MOL file

Alkyl halide

Properties

Molecular formula: C₅H₁₁I
Molar mass: 198.05 g/mol
Exact mass: 197.9905 Da
logP: 2.47Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

29394-58-9

SMILES

CC[C@H](C)CI

InChIKey

RHBHXHXNWHTGSO-YFKPBYRVSA-N

InChI

InChI=1S/C5H11I/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/t5-/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.18 (d, J = 7.0 Hz, 2H), 2.55 (m, J = 7.0 Hz, 1H), 1.27 (quint, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 37.9, 30.7, 20.5, 13.4, 10.3.

[M + H]+

[M + H]+ Calcd for C5H12I 198.9978

[M + Na]+

[M + Na]+ Calcd for C5H11INa 220.9798

[M − H]−

[M − H]− Calcd for C5H10I 196.9833

Elemental analysis

Anal. Calcd for C5H11I: C, 30.32; H, 5.60.