4-ethoxy-3-methoxybenzaldehyde

• ChemBase ID: 35860
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(ccc(c1)C=O)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C=O
• InChI: InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3
• InChIKey: BERFDQAMXIBOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-methoxybenzaldehyde
• IUPAC Traditional name: ethyl-vanillin
• Synonyms: 4-Ethoxy-m-anisaldehyde; 4-Ethoxy-3-methoxybenzaldehyde; 4-Ethoxy-3-methoxybenzaldehyde; 4-乙氧基间茴香醛; 4-乙氧基-3-甲氧基苯甲醛

Database IDs

• CAS Number: 120-25-2
• EC Number: 204-382-1
• MDL Number: MFCD00016614
• Beilstein Number: 391169
• PubChem SID: 160999167; 24873887
• PubChem CID: 67116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7272136
• LogD (pH = 7.4): 1.7272136
• Log P: 1.7272136
• Molar Refractivity: 50.317 cm^3
• Polarizability: 19.103907 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53 °C(lit.); 59-63°C
• Flash Point: >110 °C; >230 °F

Safety Information

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

Product Information

• Purity: 98%; 98+%
• Linear Formula: C2H5OC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 516406

Packaging
5 g in glass bottle