4-methoxy-2-methylbenzaldehyde

• ChemBase ID: 68819
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C=O
• InChI: InChI=1S/C9H10O2/c1-7-5-9(11-2)4-3-8(7)6-10/h3-6H,1-2H3
• InChIKey: WICYVKGMEJSDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-methylbenzaldehyde
• IUPAC Traditional name: 4-methoxy-2-methylbenzaldehyde
• Synonyms: 4-Methoxy-2-methylbenzaldehyde; 2-Methyl-p-anisaldehyde; 4-Methoxy-2-methylbenzaldehyde; 2-Methyl-4-methoxybenzaldehyde; 2-甲基-对茴香醛; 4-甲氧基-2-甲基苯甲醛

Database IDs

• CAS Number: 52289-54-0; 1081798-35-7
• MDL Number: MFCD06657592; MFCD02261771
• PubChem SID: 162034549; 24873879
• PubChem CID: 283285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0414982
• LogD (pH = 7.4): 2.0414982
• Log P: 2.0414982
• Molar Refractivity: 44.1464 cm^3
• Polarizability: 16.50136 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 262-267 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.107 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.571(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Linear Formula: CH3C6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 516325

Packaging
5 g in glass bottle