5-ethylfuran-2-carbaldehyde

• ChemBase ID: 17551
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: c1(oc(cc1)C=O)CC
• Canonical SMILES: CCc1ccc(o1)C=O
• InChI: InChI=1S/C7H8O2/c1-2-6-3-4-7(5-8)9-6/h3-5H,2H2,1H3
• InChIKey: XADGZBXFWQHBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylfuran-2-carbaldehyde
• IUPAC Traditional name: 5-ethylfuran-2-carbaldehyde
• Synonyms: 5-Ethyl-furan-2-carbaldehyde; 5-Ethylfurfural; 5-Ethyl-2-furaldehyde; 5-ethylfuran-2-carbaldehyde; 5-乙基-2-糠醛

Database IDs

• CAS Number: 23074-10-4
• EC Number: 245-411-8
• MDL Number: MFCD00030605
• Beilstein Number: 1982
• PubChem SID: 24851247; 160980858
• PubChem CID: 89989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4680785
• LogD (pH = 7.4): 1.4680785
• Log P: 1.4680785
• Molar Refractivity: 34.7066 cm^3
• Polarizability: 12.712974 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-81 °C/12 mmHg(lit.); 79-81°C/12mm
• Flash Point: 150 °F; 65°C(149°F); 66 °C
• Density: 1.055; 1.055 g/mL at 25 °C(lit.)
• Refractive Index: 1.5220; n20/D 1.522(lit.)
• Hydrophobicity(logP): 1.699

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H8O2

DETAILS

Sigma Aldrich - 186996

Packaging
1 g in glass bottle