3-(5-methylfuran-2-yl)butanal

• ChemBase ID: 137188
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: Cc1ccc(o1)C(C)CC=O
• Canonical SMILES: CC(c1ccc(o1)C)CC=O
• InChI: InChI=1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3
• InChIKey: DFSVNSCDOZSUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)butanal
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)butanal
• Synonyms: 3-(5-Methyl-2-furyl)butanal; 3-(5-Methyl-2-furyl)butyraldehyde; 3-(5-甲基-2-呋喃基)丁醛

Database IDs

• CAS Number: 31704-80-0
• EC Number: 250-771-4
• MDL Number: MFCD00209519
• PubChem SID: 162231453; 24901628
• PubChem CID: 3578033
• FEMA ID: 3307
• Council of Europe Number: 10355
• Flavis Number: 13.058

CALCULATED PROPERTIES

• Acid pKa: 16.687954
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3658198
• LogD (pH = 7.4): 1.3658198
• Log P: 1.3658198
• Molar Refractivity: 43.2074 cm^3
• Polarizability: 16.39586 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94 °C/14 mmHg(lit.); 93-94°C/14mm
• Flash Point: 136.4 °F; 58 °C; 58°C(136°F)
• Density: 1.006; 1.009 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)
• Organoleptic: fruity; vegetable

Safety Information

• Storage Warning: Air Sensitive
• UN Number: 1989; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• RID/ADR: UN 1989 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 99%
• Empirical Formula (Hill Notation): C9H12O2

DETAILS

Sigma Aldrich - W330701

Packaging
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle