1-Butyrylimidazole
Basic information
- CAS
4122-54-7- Standard SMILES
CCCC(=O)n1ccnc1- InChIKey
FRBJFEASMICLGH-UHFFFAOYSA-N- Molecular formula
- C7H10N2O
- Average molar mass
- 138.17 g/mol
- Monoisotopic mass
- 138.07931295
Names & identifiers
- Preferred name
- 1-Butyrylimidazole
- IUPAC
- 1-imidazol-1-ylbutan-1-one
- English name
- 1-Butyrylimidazole
- Molecular formula
- C7H10N2O
- Molecular weight
- 138.17
Names & synonyms
1-Butyrylimidazole4122-54-7DTXSID50349173RefChem:431124DTXCID10300245623-599-61-(1H-imidazol-1-yl)butan-1-one1-imidazol-1-ylbutan-1-one1-butyryl-1H-imidazole1-imidazolylbutan-1-oneSCHEMBL1775356SCHEMBL8365203
Show more names
1-Butanone, 1-(1H-imidazol-1-yl)-
CHEMBL54294281H-imidazole, 1-(1-oxobutyl)-AKOS015918264ST51038274InChI=1/C7H10N2O/c1-2-3-7(10)9-5-4-8-6-9/h4-6H,2-3H2,1H
Database identifiers
- CAS
4122-54-7- PubChem CID
- 643404
- DTXSID
DTXSID50349173- ChEMBL
CHEMBL5429428- EC Number
- 623-599-6
- Nikkaji
- J1.367.767K
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Boiling point
- 247.4 · 247.4±23.0 °C(Predicted)
- Density
- 1.086 g/mL · 1.086 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.496(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- pka
- 3.57 · 3.57±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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