3-hydroxy-4,5-dimethoxybenzaldehyde

• ChemBase ID: 90340
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: O=Cc1cc(c(c(c1)OC)OC)O
• Canonical SMILES: COc1cc(C=O)cc(c1OC)O
• InChI: InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3
• InChIKey: NVLTWXMZECWWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 3-hydroxy-4,5-dimethoxybenzaldehyde
• Synonyms: 3,4-Dimethoxy-5-hydroxybenzaldehyde; 5-Hydroxyveratraldehyde; 3,4-Dimethoxy-5-hydroxybenzaldehyde; 5-羟基藜芦醛; 3,4-二甲氧基-5-羟基苯甲醛

Database IDs

• CAS Number: 29865-90-5
• MDL Number: MFCD00010442
• PubChem SID: 162077157; 24855656
• PubChem CID: 141513

CALCULATED PROPERTIES

• Acid pKa: 9.428364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0667895
• LogD (pH = 7.4): 1.0628213
• Log P: 1.0668403
• Molar Refractivity: 47.5493 cm^3
• Polarizability: 17.911018 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69 °C(lit.); 67-69°C
• Boiling Point: 177-180 °C/12 mmHg(lit.); 177-180°C/12mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 98%
• Linear Formula: HOC6H2(OCH3)2CHO

DETAILS

Sigma Aldrich - 258717

Packaging
1 g in glass bottle
250 mg in glass bottle