4-methoxy-2,3-dimethylbenzaldehyde

• ChemBase ID: 150694
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: Cc1c(c(ccc1C=O)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)C=O
• InChI: InChI=1S/C10H12O2/c1-7-8(2)10(12-3)5-4-9(7)6-11/h4-6H,1-3H3
• InChIKey: MAFDJCNDRCNZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3-dimethylbenzaldehyde
• IUPAC Traditional name: 4-methoxy-2,3-dimethylbenzaldehyde
• Synonyms: 2,3-Dimethylanisaldehyde; 2,3-Dimethyl-4-methoxybenzaldehyde; 2,3-Dimethylanisaldehyde; 4-Methoxy-2,3-diMethylbenzaldehyde; 4-甲氧基-2,3-二甲基苯甲醛; 2,3-二甲基-4-甲氧基苯甲醛; 4-甲氧基-2,3-二甲基苯甲醛

Database IDs

• CAS Number: 38998-17-3
• EC Number: 254-241-3
• MDL Number: MFCD00003339
• Beilstein Number: 1943017
• PubChem SID: 24864166; 162244855; 24849190
• PubChem CID: 596058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5549197
• LogD (pH = 7.4): 2.5549197
• Log P: 2.5549197
• Molar Refractivity: 49.1876 cm^3
• Polarizability: 18.266747 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-55 °C(lit.); 52-57 °C
• Flash Point: 113 °C; 235.4 °F

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 97%; 99%
• Grade: purum
• Linear Formula: CH3OC6H2(CH3)2CHO

DETAILS

Sigma Aldrich - 152013

Packaging
10, 50 g in glass bottle