(2E)-3-(furan-2-yl)-2-methylprop-2-enal

• ChemBase ID: 295148
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: C/C(=C\c1ccco1)/C=O
• Canonical SMILES: O=C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+
• InChIKey: ZNBXZUKDRRRQJK-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)-2-methylprop-2-enal
• IUPAC Traditional name: (2E)-3-(furan-2-yl)-2-methylprop-2-enal
• Synonyms: 2-Methyl-3-(2-furyl)acrolein; 2-Methyl-3-(2-furyl)propenal; 2-甲基-3-(2-呋喃基)丙烯醛

Database IDs

• CAS Number: 874-66-8
• EC Number: 212-866-9
• MDL Number: MFCD00063240
• Beilstein Number: 2438
• PubChem SID: 180680679
• PubChem CID: 6210220

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4332671
• LogD (pH = 7.4): 1.4332671
• Log P: 1.4332671
• Molar Refractivity: 38.8825 cm^3
• Polarizability: 14.464549 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 280-281°C
• Flash Point: >100°C(212°F)
• Density: 1.097
• Refractive Index: 1.6140

Safety Information

• RTECS: LT8530600
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%