4-ethylbenzaldehyde

• ChemBase ID: 52431
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: C(=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C=O
• InChI: InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3
• InChIKey: QNGNSVIICDLXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzaldehyde
• IUPAC Traditional name: 4-ethylbenzaldehyde
• Synonyms: 4-Ethylbenzaldehyde; 4-Ethylbenzaldehyde 97%; P-ETHYLBENZALDEHYDE; p-Ethylbenzaldehyde; 4-Ethylbenzaldehyde; 4-乙基苯甲醛

Database IDs

• CAS Number: 4748-78-1
• EC Number: 225-268-8
• MDL Number: MFCD00006956
• Beilstein Number: 636027
• PubChem SID: 162057194; 24854003; 24901871
• PubChem CID: 20861
• Chemspider ID: 21105903
• FEMA ID: 3756
• Unique Ingredient Identifier: 289PPW3SG4
• Wikipedia Title: 4-Ethylbenzaldehyde
• Council of Europe Number: 705
• Flavis Number: 5.068

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6437383
• LogD (pH = 7.4): 2.6437383
• Log P: 2.6437383
• Molar Refractivity: 42.2842 cm^3
• Polarizability: 15.839188 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: clear colourless to slightly yellow liquid
• Boiling Point: 220-221°C; 220-221°C; 221 °C(lit.); 221.7°C
• Flash Point: 197.6 °F; 92 °C; 92°C(197°F)
• Density: 0.979; 0.979 g/mL at 25 °C(lit.); 0.98; 1.001 g/mL
• Refractive Index: 1.5390; n20/D 1.539(lit.)
• Organoleptic: almond; sweet

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-27-28-36/37/39; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%; 97%; 98%; 99%
• Grade: Kosher; NI
• Linear Formula: C2H5C6H4CHO

DETAILS

MP Biomedicals - 05211268

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 233633

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W375608

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum