Butylimidazole

HCID 61347CAS 4316-42-1
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCn1ccnc1
InChIKey
MCMFEZDRQOJKMN-UHFFFAOYSA-N
Molecular formula
C7H12N2
Average molar mass
124.18 g/mol
Monoisotopic mass
124.10004838

Overview

N,n-butyl imidazole appears as a colorless to light yellow colored liquid. Insoluble in water and more dense than water. Hence sinks in water. Contact may irritate skin, eyes or mucous membranes. Toxic by ingestion, inhalation or skin absorption.

Names & identifiers

Preferred name
Butylimidazole
IUPAC
1-butylimidazole
English name
1-Butylimidazole
Molecular formula
C7H12N2
Molecular weight
124.18

Names & synonyms

1-BUTYLIMIDAZOLE4316-42-11-butyl-1H-imidazole1H-Imidazole, 1-butyl-1-N-ButylimidazoleButylimidazoleC7JXC99E8FNSC-158165DTXSID8073976butyl imidazoleRefChem:571854DTXCID7040239
Show more names
SKL15591-Butyl-1-N-ButyLN-BUTYL IMIDAZOLEButyl-N-imidazole1-buthylimidazoleN-Butyl-1H-imidazole
224-335-9N-ButylimidazoleN-(n-Butyl)imidazoleMFCD00042753N-n-butylimidazoleEINECS 224-335-9n-n-butyl imidazoleNSC158165

Database identifiers

CAS
4316-42-1
PubChem CID
61347
DTXSID
DTXSID8073976
ChEMBL
CHEMBL97667
UNII
C7JXC99E8F
EC Number
224-335-9
Nikkaji
J61.488B

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
17.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
3
Heavy atoms
9

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Imidazoles
Physical Description · 2 items

N,n-butyl imidazole appears as a colorless to light yellow colored liquid. Insoluble in water and more dense than water. Hence sinks in water. Contact may irritate skin, eyes or mucous membranes. Toxic by ingestion, inhalation or skin absorption.

Colorless to light yellow liquid; [CAMEO] Colorless liquid with an amine-like odor; [Alfa Aesar MSDS]

Physicochemical properties

Boiling point
114 · 114-116 °C12 mm Hg(lit.)
Density
0.945 g/mL · 0.945 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.480(lit.)
Flash point
230 °F · >230 °F
storage temp.
Refrigerator
solubility
Soluble in Chloroform, Methanol.

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (96.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

DOT LabelPoison
Fire HazardsExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Health HazardsExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Hazards SummaryMay cause irritation; Toxic by ingestion, inhalation, and skin absorption; [CAMEO] An irritant that may cause serious eye injury; Highly toxic by inhalation; [Alfa Aesar MSDS]
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile · 1 item

N,N-BUTYL IMIDAZOLE neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides.

Safety & protection

Fire FightingExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
First AidExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Isolation and EvacuationExcerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:

Toxicology

Toxicity DataLC50 (rat) = 110 mg/m3/4hr

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
ridadr
UN 2690
hs_code
29332990
risk_code
37/38-41
Signal word
Danger

Chemistry & industry

Applications · 3 items

Uses1-(n-Butyl)imidazole is used in the synthesis of a heterocyclic mesomeric betaine and 1-(1-butyl-3-imidazolio)propane-3-sulfonate (BIm3S). It acts as an N-coordinated ligand. It is used in the chiral separation of amino acids and anionic pharmaceuticals by capillary electrophoresis. It is used for preparation of substituted phenyl-containing imidazolium ionic liquid.

Uses1-Butylimidazole may be used in the synthesis of a heterocyclic mesomeric betaine. It was used in the synthesis of 1-(1-butyl-3-imidazolio)propane-3-sulfonate (BIm3S).

General DescriptionA colorless to light yellow colored liquid. Insoluble in water and more dense than water. Hence sinks in water. Contact may irritate skin, eyes or mucous membranes. Toxic by ingestion, inhalation or skin absorption.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Related reactions

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Linked notes

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