1-iodo(2H9)butane

• ChemBase ID: 134714
• Molecular Formular: C4H9I
• Molecular Mass: 184.01873
• Monoisotopic Mass: 183.97489829
• SMILES: CCCCI
• Canonical SMILES: CCCCI
• InChI: InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3
• InChIKey: KMGBZBJJOKUPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo(^2H₉)butane
• IUPAC Traditional name: 1-iodo(^2H₉)butane
• Synonyms: Butyl-d9 iodide; 1-Iodobutane-d9; 丁基碘-d9; 1-碘丁烷-d9

Database IDs

• MDL Number: MFCD00142646
• PubChem SID: 162228990
• PubChem CID: 12208645

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7756867
• LogD (pH = 7.4): 2.7756867
• Log P: 2.7756867
• Molar Refractivity: 33.4181 cm^3
• Polarizability: 13.153651 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -103 °C
• Boiling Point: 130-131 °C(lit.)
• Flash Point: 33 °C; 91.4 °F
• Density: 1.696 g/mL at 25 °C
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20
• Safety Statements: 16-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % D
• Contains: copper as stabilizer
• Mol. Weight: mol wt 192.98 by atom % calculation
• Linear Formula: CD3(CD2)2CD2I

DETAILS

Sigma Aldrich - 590428

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.