4-methoxy-2,5-dimethylbenzaldehyde

• ChemBase ID: 150712
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: Cc1cc(c(cc1OC)C)C=O
• Canonical SMILES: COc1cc(C)c(cc1C)C=O
• InChI: InChI=1S/C10H12O2/c1-7-5-10(12-3)8(2)4-9(7)6-11/h4-6H,1-3H3
• InChIKey: KYHULTSMPDXSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,5-dimethylbenzaldehyde
• IUPAC Traditional name: 4-methoxy-2,5-dimethylbenzaldehyde
• Synonyms: 2,5-Dimethyl-p-anisaldehyde; 2,5-Dimethyl-4-methoxybenzaldehyde; 2,5-二甲基对茴香醛; 2,5-二甲基-4-甲氧基苯甲醛

Database IDs

• CAS Number: 6745-75-1
• EC Number: 229-807-8
• MDL Number: MFCD00003343
• PubChem SID: 24849194; 162244873
• PubChem CID: 81227

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: 18.266514 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35 °C(lit.)
• Boiling Point: 147-149 °C/12 mmHg(lit.)
• 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%
• Linear Formula: CH3OC6H2(CH3)2CHO

DETAILS

Sigma Aldrich - 152056

Packaging
10, 50 g in glass bottle