2-heptylfuran

• ChemBase ID: 87594
• Molecular Formular: C11H18O
• Molecular Mass: 166.26002
• Monoisotopic Mass: 166.1357652
• SMILES: o1c(ccc1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccco1
• InChI: InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
• InChIKey: BHTUFJXTYNLISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-heptylfuran
• IUPAC Traditional name: 2-heptylfuran
• Synonyms: 2-Heptylfuran 99%; 2-n-Heptylfuran; 2-Heptylfuran; 2-正庚基呋喃; 2-庚基呋喃

Database IDs

• CAS Number: 3777-71-7
• EC Number: 223-236-8
• MDL Number: MFCD00051820
• PubChem SID: 24901523; 162074634
• PubChem CID: 19603
• FEMA ID: 3401
• Council of Europe Number: 10952
• Flavis Number: 13.069

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0584183
• LogD (pH = 7.4): 4.0584183
• Log P: 4.0584183
• Molar Refractivity: 51.2501 cm^3
• Polarizability: 20.016317 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 209-210 °C(lit.); 209-210°C; 96-98°C/30mm
• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 0.863; 0.863 g/mL at 25 °C(lit.)
• Refractive Index: 1.45; n20/D 1.45(lit.)
• Organoleptic: nutty

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C11H18O