2-ethoxy-3-methoxybenzaldehyde

• ChemBase ID: 26020
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: c1(c(C=O)cccc1OC)OCC
• Canonical SMILES: CCOc1c(OC)cccc1C=O
• InChI: InChI=1S/C10H12O3/c1-3-13-10-8(7-11)5-4-6-9(10)12-2/h4-7H,3H2,1-2H3
• InChIKey: DMPUNCUVRGJYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-ethoxy-3-methoxybenzaldehyde
• Synonyms: 2-Ethoxy-3-methoxybenzaldehyde; 2-Ethoxy-3-methoxybenzaldehyde; 2-乙氧基-3-甲氧基苯甲醛

Database IDs

• CAS Number: 66799-97-1
• EC Number: 266-483-7
• MDL Number: MFCD00016584
• PubChem SID: 160989327; 24894614
• PubChem CID: 96406

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: 19.106392 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C/15 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.11 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.536(lit.)

Safety Information

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

Product Information

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

DETAILS

MP Biomedicals - 05206751

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E5409

Packaging
5 g in glass bottle