3,4,5-trimethoxybenzaldehyde

• ChemBase ID: 85582
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O=Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(C=O)cc(c1OC)OC
• InChI: InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3
• InChIKey: OPHQOIGEOHXOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxybenzaldehyde
• IUPAC Traditional name: 3,4,5-trimethoxybenzaldehyde
• Synonyms: 3,4,5-Trimethoxybenzaldehyde; 3,4,5-Trimethoxybenzaldehyde; 3,4,5-Trimethoxy-benzaldehyde; NSC 16692; 3,4,5-三甲氧基苯甲醛

Database IDs

• CAS Number: 86-81-7
• EC Number: 201-701-6
• MDL Number: MFCD00003364
• Beilstein Number: 395163
• PubChem SID: 24889619; 24900409; 162072698
• PubChem CID: 6858

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2127343
• LogD (pH = 7.4): 1.2127343
• Log P: 1.2127343
• Molar Refractivity: 52.0316 cm^3
• Polarizability: 19.809622 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol; methanol: soluble0.1 g/mL, clear
• Apperance: Brown Solid
• Melting Point: 72-74 °C(lit.); 73-75°C; 73-76 °C; 73-77°C
• Boiling Point: 163-165 °C/10 mmHg(lit.); 163-165°C/10mm; 163-165°C/10mm

Safety Information

• Storage Warning: Air Sensitive; Irritant
• RTECS: CU8462000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 97%; 98%
• Grade: purum
• Linear Formula: (CH3O)3C6H2CHO

DETAILS

Sigma Aldrich - T68403

Packaging
25, 100 g in poly bottle