2,6-dimethylbenzaldehyde

• ChemBase ID: 68521
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: C(=O)c1c(cccc1C)C
• Canonical SMILES: O=Cc1c(C)cccc1C
• InChI: InChI=1S/C9H10O/c1-7-4-3-5-8(2)9(7)6-10/h3-6H,1-2H3
• InChIKey: QOJQBWSZHCKOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylbenzaldehyde
• IUPAC Traditional name: 2,6-dimethylbenzaldehyde
• Synonyms: 2,6-Dimethylbenzaldehyde; 2,6-Dimethylbenzaldehyde; 2-Formyl-m-xylene; 2,6-二甲基苯甲醛

Database IDs

• CAS Number: 1123-56-4
• MDL Number: MFCD00128003
• PubChem SID: 162034252; 24873798
• PubChem CID: 583841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.712591
• LogD (pH = 7.4): 2.712591
• Log P: 2.712591
• Molar Refractivity: 42.7244 cm^3
• Polarizability: 15.76196 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27 - 30°C; 27-30 °C(lit.); 27-30°C
• Boiling Point: 230 °C(lit.); 230°C
• Flash Point: 204.8 °F; 96 °C; 96°C
• Hydrophobicity(logP): 2.493

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: (CH3)2C6H3CHO

DETAILS

Sigma Aldrich - 515159

Packaging
5 g in glass bottle