4-hydroxy-2,6-dimethoxybenzaldehyde

• ChemBase ID: 70798
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)c1c(cc(cc1OC)O)OC
• Canonical SMILES: COc1cc(O)cc(c1C=O)OC
• InChI: InChI=1S/C9H10O4/c1-12-8-3-6(11)4-9(13-2)7(8)5-10/h3-5,11H,1-2H3
• InChIKey: HZWPJAZIRZFCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,6-dimethoxybenzaldehyde
• IUPAC Traditional name: 4-hydroxy-2,6-dimethoxybenzaldehyde
• Synonyms: 2,6-Dimethoxy-4-hydroxybenzaldehyde; 3,5-Dimethoxy-4-formylphenol; 2,6-Dimethoxy-4-hydroxybenzaldehyde; 2,6-二甲氧基-4-羟基苯甲醛

Database IDs

• CAS Number: 22080-96-2
• MDL Number: MFCD01407645
• PubChem SID: 24864151; 162036508
• PubChem CID: 529894

CALCULATED PROPERTIES

• Acid pKa: 7.429177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0617944
• LogD (pH = 7.4): 0.7830352
• Log P: 1.0668403
• Molar Refractivity: 47.5493 cm^3
• Polarizability: 17.91173 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°C; 225 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: HOC6H2(OCH3)2CHO

DETAILS

Sigma Aldrich - 392936

Packaging
1 g in glass bottle