1-decyl-2-methyl-1H-imidazole

• ChemBase ID: 80224
• Molecular Formular: C14H26N2
• Molecular Mass: 222.36964
• Monoisotopic Mass: 222.20959884
• SMILES: n1(c(ncc1)C)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCn1ccnc1C
• InChI: InChI=1S/C14H26N2/c1-3-4-5-6-7-8-9-10-12-16-13-11-15-14(16)2/h11,13H,3-10,12H2,1-2H3
• InChIKey: BKFRZOZNMWIFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-decyl-2-methyl-1H-imidazole
• IUPAC Traditional name: 1-decyl-2-methylimidazole
• Synonyms: 1-decyl-2-methyl-1H-imidazole; 1-Decyl-2-methylimidazole; 1-癸基-2-甲基咪唑

Database IDs

• CAS Number: 42032-30-4
• EC Number: 255-633-7
• MDL Number: MFCD00216606
• PubChem SID: 162067344; 24866980
• PubChem CID: 2775924

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1799057
• LogD (pH = 7.4): 3.9477227
• Log P: 4.1928277
• Molar Refractivity: 69.8298 cm^3
• Polarizability: 27.264015 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-158 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.9 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H26N2

DETAILS

Sigma Aldrich - 433799

Packaging
25 mL in glass bottle