3-ethoxy-4-methoxybenzaldehyde

• ChemBase ID: 26051
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(ccc(c1)C=O)OC)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OC
• InChI: InChI=1S/C10H12O3/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-7H,3H2,1-2H3
• InChIKey: VAMZHXWLGRQSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-methoxybenzaldehyde
• Synonyms: 3-Ethoxy-4-methoxybenzaldehyde; 3-Ethoxy-p-anisaldehyde; 3-Ethoxy-4-methoxybenzaldehyde; 3-乙氧基-4-甲氧基苯甲醛

Database IDs

• CAS Number: 1131-52-8
• MDL Number: MFCD00010128
• PubChem SID: 160989358; 24855235
• PubChem CID: 244728

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: 19.103903 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53 °C(lit.); 51-53°C
• Flash Point: >113 °C; >235.4 °F

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: C2H5OC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 252751

Packaging
5, 25 g in glass bottle