2,4-diethoxy-3-methylbenzaldehyde

• ChemBase ID: 137987
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: CCOc1ccc(c(c1C)OCC)C=O
• Canonical SMILES: CCOc1ccc(c(c1C)OCC)C=O
• InChI: InChI=1S/C12H16O3/c1-4-14-11-7-6-10(8-13)12(9(11)3)15-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: NLDIABAZQRPFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethoxy-3-methylbenzaldehyde
• IUPAC Traditional name: 2,4-diethoxy-3-methylbenzaldehyde
• Synonyms: 2,4-Diethoxy-m-tolualdehyde; 2,4-二乙氧基间甲苯甲醛

Database IDs

• CAS Number: 162976-08-1
• MDL Number: MFCD00192017
• PubChem SID: 162232246
• PubChem CID: 688197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5974429
• LogD (pH = 7.4): 2.5974429
• Log P: 2.5974429
• Molar Refractivity: 60.1068 cm^3
• Polarizability: 22.707443 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-34 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.055 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.535(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%
• Linear Formula: CH3C6H2(OC2H5)2CHO