3,4-dimethylbenzaldehyde

• ChemBase ID: 86921
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: O=Cc1cc(c(cc1)C)C
• Canonical SMILES: O=Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3
• InChIKey: POQJHLBMLVTHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzaldehyde
• IUPAC Traditional name: 3,4-dimethylbenzaldehyde
• Synonyms: 4-Formyl-o-xylene; 3,4-Dimethylbenzaldehyde; 3,4-Dimethylbenzaldehyde; 3,4-二甲基苯甲醛

Database IDs

• CAS Number: 5973-71-7
• EC Number: 227-770-2
• MDL Number: MFCD00016612
• Beilstein Number: 1634270
• PubChem SID: 24872864; 162074037
• PubChem CID: 22278

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: 15.760297 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C; 223-226°C
• Boiling Point: 102-104°C/15mm; 226 °C(lit.); 226°C
• Density: 1.012; 1.012 g/mL at 25 °C(lit.); 1.017
• Refractive Index: 1.551; 1.5510; n20/D 1.551(lit.)
• Hydrophobicity(logP): 2.443

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: (CH3)2C6H3CHO

DETAILS

Sigma Aldrich - 493856

Packaging
5 g in glass bottle