2-pentylfuran

• ChemBase ID: 87592
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: o1cccc1CCCCC
• Canonical SMILES: CCCCCc1ccco1
• InChI: InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
• InChIKey: YVBAUDVGOFCUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-pentylfuran
• IUPAC Traditional name: furan, 2-pentyl-
• Synonyms: 2-(N-Pentyl)furan; 2-(Pent-1-yl)furan 98%; 2-Amylfuran; 2-Pentylfuran; 2-Pentylfuran; 2-n-Amylfuran; 2-(2-Furyl)pentane; 2-n-Pentylfuran; 2-正戊基呋喃

Database IDs

• CAS Number: 3777-69-3
• EC Number: 223-234-7
• MDL Number: MFCD00036497
• Beilstein Number: 107854
• PubChem SID: 162074632; 24901636
• PubChem CID: 19602
• FEMA ID: 3317
• Council of Europe Number: 10966
• Flavis Number: 13.059

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.169281
• LogD (pH = 7.4): 3.169281
• Log P: 3.169281
• Molar Refractivity: 42.0481 cm^3
• Polarizability: 16.326061 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167°C; 64-66 °C/23 mmHg(lit.); 64-66°C/23mm
• Flash Point: 114.8 °F; 45°C; 45°C(113°F); 46 °C
• Density: 0.880; 0.886; 0.886 g/mL at 25 °C(lit.)
• Refractive Index: 1.448; 1.4500; n20/D 1.448(lit.)
• Organoleptic: vegetable; green

Safety Information

• Storage Warning: Flammable/Store under Nitrogen
• RTECS: LU5187000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; 10-22-41
• Safety Statements: 16-26-39; 36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302; H226-H302-H318
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P280-P305 + P351 + P338
• 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%; 98%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C9H14O

DETAILS

Sigma Aldrich - W331708

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle