CAS 68282-49-5 2-Butyl-5-formylimidazole (HCID 2735671)

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Basic information

CAS: 68282-49-5
Standard SMILES: CCCCc1ncc(C=O)[nH]1
InChIKey: PTHGVOCFAZSNNA-UHFFFAOYSA-N
Molecular formula: C8H12N2O
Average molar mass: 152.19 g/mol
Monoisotopic mass: 152.094963

Names & identifiers

Preferred name: 2-Butyl-5-formylimidazole
IUPAC: 2-butyl-1H-imidazole-5-carbaldehyde
English name: 2-Butyl-1H-imidazole-4-carbaldehyde
Molecular formula: C8H12N2O
Molecular weight: 152.19

Names & synonyms

68282-49-52-butyl-1H-imidazole-5-carboxaldehyde2-butyl-5-formylimidazole2-Butyl-4-formylimidazole1H-Imidazole-4-carboxaldehyde, 2-butyl-1H-Imidazole-5-carboxaldehyde, 2-butyl-2-N-Butyl-4-imidazolecarboxaldehyde2-N-Butyl-5-imidazolecarboxaldehydeU12G73SQSXDTXSID50218431RefChem:468121DTXCID70140922

Show more names

2-Butyl-5-formyl imidazole2-Butyl-4-imidazoylformaldehyde2-n-Butyl-5-formyl-1H-imidazole2-butyl-5-iMidazolyl forMaldehyde2-BUTYL-3H-IMIDAZOLE-4-CARBALDEHYDE

614-393-72-Butyl-1H-imidazole-4-carbaldehyde2-butyl-1H-imidazole-5-carbaldehyde2-Butylimidazole-4-carboxaldehyde2-Butyl-4-imidazolyl formaldehydeMFCD01075030SCHEMBL6332132-n-butyl-1H-imidazole-4-carbaldehyde

Database identifiers

CAS: 68282-49-5
PubChem CID: 2735671
DTXSID: DTXSID50218431
UNII: U12G73SQSX
EC Number: 614-393-7
Nikkaji: J921.057A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 117 · 117-120°C
Boiling point: 359.1 · 359.1±15.0 °C(Predicted)
Density: 1.099 · 1.099±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 11.58 · 11.58±0.10(Predicted)
color: White to Light yellow
InChI: InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)
InChIKey: PTHGVOCFAZSNNA-UHFFFAOYSA-N
SMILES: C1(CCCC)NC(C=O)=CN=1
CAS DataBase Reference: 68282 · 68282-49-5(CAS DataBase Reference)
FDA UNII: 12 G73SQSX · U12G73SQSX
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (92.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (92.3%)

Safety data

wgk: WGK 3
hs_code: 2933998090
risk_code: 36/37/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36/37
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Skin Sens. 1
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 1 item

Description2-Butyl-1H-imidazole-4-carbaldehyde appears as a colourless to pale yellow liquid with a strong, pungent odour. The basic structure of 2-Butyl-1H-imidazole-4-carbaldehyde consists of a butyl group attached to an imidazole ring, with a carbaldehyde functional group. This compound is soluble in organic solvents but insoluble in water.