2-Butyl-5-hydroxymethylimidazole

HCID 2735673

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Basic information

CAS: 68283-19-2
Standard SMILES: CCCCc1ncc(CO)[nH]1
InChIKey: UZKBZGAMRJRWLR-UHFFFAOYSA-N
Molecular formula: C8H14N2O
Average molar mass: 154.21 g/mol
Monoisotopic mass: 154.11061307

Names & identifiers

Preferred name: 2-Butyl-5-hydroxymethylimidazole
IUPAC: (2-butyl-1H-imidazol-5-yl)methanol
English name: 2-Butyl-5-hydroxymethylimidazole
Molecular formula: C8H14N2O
Molecular weight: 154.21

Names & synonyms

68283-19-22-Butyl-5-hydroxymethylimidazole2-N-Butyl-4-imidazolemethanolUNII-K14MM5OB9A1H-Imidazole-4-methanol, 2-butyl-1H-Imidazole-5-methanol, 2-butyl-K14MM5OB9ADTXSID10218432RefChem:86039DTXCID30140923636-183-4(2-Butyl-1H-imidazol-4-yl)methanol

Show more names

Compound Fr16705RARECHEM AL BD 11642-BUTYL-4-HYDROXYMETHYLIMIDAZOLE2-BUTYL-5-HYDROXYMETHYL-IMIDAZOLE2-n-Butyl-5-hydroxymethylimidazole(2-Butyl-3H-imidazol-4-yl)-methanol

(2-butyl-1H-imidazol-5-yl)methanol2-BUTYL-4-HYDROXYMETHYL IMIDAZOLEMFCD002395162-(But-1-yl)-4-(hydroxymethyl)-1H-imidazoleBMI(2-butylimidazol-5-yl)methan-1-ol2-n-Butyl-4-hydroxymethylimidazole2-butyl-1H-imidazole-5-methanol

Database identifiers

CAS: 68283-19-2
PubChem CID: 2735673
DTXSID: DTXSID10218432
ChEBI: CHEBI:192620
UNII: K14MM5OB9A
EC Number: 636-183-4
Nikkaji: J1.553.030H

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 48.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 108

Physicochemical properties

Melting point: 94 °C · 94 °C
Boiling point: 379.2 · 379.2±17.0 °C(Predicted)
Density: 1.096 · 1.096±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 13.81 · 13.81±0.10(Predicted)
form: solid
color: Yellow
InChI: 1S/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)
InChIKey: UZKBZGAMRJRWLR-UHFFFAOYSA-N
SMILES: CCCCc1ncc(CO)[nH]1
CAS DataBase Reference: 68283 · 68283-19-2(CAS DataBase Reference)
FDA UNII: 14 MM5OB9A · K14MM5OB9A
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2933299090 · 2933299090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3