4-methoxy-3-methylbenzaldehyde

• ChemBase ID: 50098
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1(c(ccc(c1)C=O)OC)C
• Canonical SMILES: O=Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C9H10O2/c1-7-5-8(6-10)3-4-9(7)11-2/h3-6H,1-2H3
• InChIKey: MYLBIQHZWFWSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-methylbenzaldehyde
• IUPAC Traditional name: 3-methyl-4-methoxybenzaldehyde
• Synonyms: 4-Methoxy-3-methylbenzaldehyde; 3-Methyl-p-anisaldehyde; 4-Methoxy-3-methylbenzladehyde; 3-methyl-4-methoxybenzaldehyde; 4-Methoxy-3-methylbenzaldehyde; 3-Methyl-p-anisaldehyde; 4-Methoxy-3-methylbenzaldehyde; 4-甲氧基-3-甲基苯甲醛; 3-甲基-对茴香醛; 3-甲基-对茴香醛; 4-甲氧基-3-甲基苯甲醛

Database IDs

• CAS Number: 32723-67-4
• EC Number: 251-177-8
• MDL Number: MFCD00003375
• Beilstein Number: 2084045
• PubChem SID: 162054861; 24849201; 24884314
• PubChem CID: 122936

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: 16.501444 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-85 °C/1 mmHg(lit.); 80-85°C/1mm
• Flash Point: 112 °C; 112°C; 233.6 °F
• Density: 1.025; 1.025 g/mL at 25 °C(lit.); 1.098 g/mL at 20 °C(lit.)
• Refractive Index: 1.569; n20/D 1.569; n20/D 1.569(lit.)

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: CH3C6H3(OCH3)CHO
• Empirical Formula (Hill Notation): C9H10O2

DETAILS

Sigma Aldrich - 152129

Packaging
10, 50 g in glass bottle