4-Iodobutyl acetate

C₆H₁₁IO₂CAS 40596-44-9242.06 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₆H₁₁IO₂
Molar mass: 242.06 g/mol
Exact mass: 241.9804 Da
logP: 1.76Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

40596-44-9

SMILES

CC(=O)OCCCCI

InChIKey

FLPVVTDEKLGZDZ-UHFFFAOYSA-N

InChI

InChI=1S/C6H11IO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Iodobutyl acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Butylene glycol diacetate628-67-174 % similar Hexylene glycol diacetate6222-17-971 % similar 1,5-Diacetoxypentane6963-44-671 % similar 1,3-Diacetoxypropane628-66-067 % similar Amyl acetate628-63-761 % similar Heptyl acetate112-06-159 % similar Octyl acetate112-14-159 % similar Decyl acetate112-17-459 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Iodomethyl 2,2-dimethylpropanoate53064-79-2

Elsewhere

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