4-iodobutyl acetate

• ChemBase ID: 84647
• Molecular Formular: C6H11IO2
• Molecular Mass: 242.05481
• Monoisotopic Mass: 241.98037759
• SMILES: O=C(OCCCCI)C
• Canonical SMILES: ICCCCOC(=O)C
• InChI: InChI=1S/C6H11IO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
• InChIKey: FLPVVTDEKLGZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobutyl acetate
• IUPAC Traditional name: 4-iodobutyl acetate
• Synonyms: 4-iodobutyl acetate; 1-Acetoxy-4-iodobutane; 4-Iodobutyl acetate; 乙酸-4-碘丁酯; 4-碘丁基乙酸酯

Database IDs

• CAS Number: 40596-44-9
• MDL Number: MFCD00010664
• PubChem SID: 162071763; 24857526
• PubChem CID: 2733405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7801336
• LogD (pH = 7.4): 1.7801336
• Log P: 1.7801336
• Molar Refractivity: 44.4983 cm^3
• Polarizability: 17.736774 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C/5.5 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.61 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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: 85%
• Grade: technical grade
• Contains: copper as stabilizer
• Linear Formula: CH3CO2(CH2)4I

DETAILS

Sigma Aldrich - 291307

Packaging
10 g in glass bottle