3-(iodomethyl)heptane

• ChemBase ID: 146951
• Molecular Formular: C8H17I
• Molecular Mass: 240.12505
• Monoisotopic Mass: 240.03749854
• SMILES: CCCCC(CC)CI
• Canonical SMILES: CCCCC(CI)CC
• InChI: InChI=1S/C8H17I/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
• InChIKey: WNPGSEJRPYSCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(iodomethyl)heptane
• IUPAC Traditional name: 3-(iodomethyl)heptane
• Synonyms: 2-Ethyl-1-iodohexane; 2-Ethylhexyl iodide; 2-乙基-1-碘己烷; 2-乙基碘己烷

Database IDs

• CAS Number: 1653-16-3
• EC Number: 216-720-5
• MDL Number: MFCD00039407
• PubChem SID: 162241143; 24868117
• PubChem CID: 102664

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4743657
• LogD (pH = 7.4): 4.4743657
• Log P: 4.4743657
• Molar Refractivity: 51.6927 cm^3
• Polarizability: 20.367027 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/18 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.337 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.491(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%
• Linear Formula: CH3(CH2)3CH(C2H5)CH2I

DETAILS

Sigma Aldrich - 444359

Packaging
10, 50 mL in glass bottle