1-iodo-3-methylbutane

• ChemBase ID: 92004
• Molecular Formular: C5H11I
• Molecular Mass: 198.04531
• Monoisotopic Mass: 197.99054835
• SMILES: ICCC(C)C
• Canonical SMILES: ICCC(C)C
• InChI: InChI=1S/C5H11I/c1-5(2)3-4-6/h5H,3-4H2,1-2H3
• InChIKey: BUZZUHJODKQYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-3-methylbutane
• IUPAC Traditional name: butane, 1-iodo-3-methyl-
• Synonyms: Isoamyl iodide; 1-Iodo-3-methylbutane; Isopentyl iodide; 1-Iodo-3-methylbutane; 异戊基碘; 异戊碘; 1-碘-3-甲基丁烷

Database IDs

• CAS Number: 541-28-6
• EC Number: 208-773-8
• MDL Number: MFCD00039414
• Beilstein Number: 1730990
• Merck Index: 145120
• PubChem SID: 24871256; 162078702
• PubChem CID: 10924

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.062706
• LogD (pH = 7.4): 3.062706
• Log P: 3.062706
• Molar Refractivity: 37.9667 cm^3
• Polarizability: 14.953169 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 37°C
• Boiling Point: 146-148°C; 146-149°C; 149 °C(lit.)
• Flash Point: 114.8 °F; 40°C; 40°C(104°F); 46 °C
• Density: 1.497 g/mL at 25 °C(lit.); 1.5015; 1.515
• Refractive Index: 1.4920; n20/D 1.492(lit.)
• Hydrophobicity(logP): 3.452

Safety Information

• Storage Warning: Flammable/Harmful/Light Sensitive/Keep Cold; Light Sensitive
• RTECS: EK4412000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; R:10-22
• Safety Statements: 16; 23-36-43-60; S:16-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 97%; 97%, stab. with copper
• Linear Formula: (CH3)2CHCH2CH2I

DETAILS

Sigma Aldrich - 476447

Packaging
10 g in glass bottle