2-ethylbenzaldehyde

• ChemBase ID: 146575
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: CCc1ccccc1C=O
• Canonical SMILES: O=Cc1ccccc1CC
• InChI: InChI=1S/C9H10O/c1-2-8-5-3-4-6-9(8)7-10/h3-7H,2H2,1H3
• InChIKey: NTWBHJYRDKBGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbenzaldehyde
• IUPAC Traditional name: 2-ethylbenzaldehyde
• Synonyms: o-Ethylbenzaldehyde; 2-Ethylbenzaldehyde; 2-Ethylbenzaldehyde; 2-乙基苯甲醛

Database IDs

• CAS Number: 22927-13-5
• MDL Number: MFCD02261766
• PubChem SID: 24873998; 162240769
• PubChem CID: 123406

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: 15.840048 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.02 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.538(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Linear Formula: C2H5C6H4CHO

DETAILS

Sigma Aldrich - 518069

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of potential antibacterial agents1
• Asymmetric addition reactions2
• Solid-phase synthesis of BODIPY dyes and development of an Ig fluorescent sensor3
• Condensation reactions with phenylenediamine or aminothiophenol catalyzed by Mesoporous mixed metal oxide nanocrystals preparaed from aero gel process4

Toronto Research Chemicals - E899750

A volatile derivative of benzaldehyde present in animal-derived food products.

REFERENCES

• Brahmi, F. et al.: Int. J. Food Sci Technol., 46, 1316 (2011)
• Ohnishi, S. et al.: J. Agric. Food. Sci., 32, 987 (2011)