3-hydroxy-4-methoxybenzaldehyde

• ChemBase ID: 67639
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)c1cc(c(cc1)OC)O
• Canonical SMILES: O=Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
• InChIKey: JVTZFYYHCGSXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methoxybenzaldehyde
• IUPAC Systematic name: 3-Hydroxy-4-methoxybenzaldehyde
• IUPAC Traditional name: isovanillin
• Synonyms: 3-HYDROXYANISALDEHYDE; Isovanillin; 3-Hydroxy-4-methoxybenzaldehyde; 3-Hydroxyanisaldehyde; 3-Hydroxy-4-methoxybenzaldehyde; 3-Hydroxy-4-methoxybenzaldehyde; ISOVANILLIN; 5-Formylguaiacol; 3-Hydroxy-p-anisaldehyde; Isovanilline; Isovanillin; 3-Hydroxy-p-anisaldehyde; 5-Formyl-2-methoxyphenol; 2-Methoxy-5-formylphenol; NSC 82996; 3-羟基-4-甲氧基苯甲醛; 3-羟基茴香醛; 异香兰醛; 3-羟基大茴香醛; 异香兰醛; 3-羟基-4-甲氧基苯甲醛

Database IDs

• CAS Number: 621-59-0
• EC Number: 210-694-9
• MDL Number: MFCD00003369
• Beilstein Number: 1073021
• PubChem SID: 162033374; 24881762; 24881760; 24848602
• PubChem CID: 12127
• CHEMBL: 275563
• Chemspider ID: 11629
• MeSH Name: Isovanillin
• Wikipedia Title: Isovanillin

CALCULATED PROPERTIES

• Acid pKa: 9.392493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2244563
• LogD (pH = 7.4): 1.2201469
• Log P: 1.2245116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.363309 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: faintly brown crystalline; faintly brown to slightly brown; Off-White to Tan Solid; Translucent crystals
• Melting Point: 112-114°C; 112-116 °C; 112-116°C; 112-116°C; 113 - 116°C; 113-115 °C(lit.); 113-116 °C
• Boiling Point: 179 °C/15 mmHg(lit.); 179°C (at 15 mmHg); 179°C/15mm; 179°C/15mm
• Flash Point: >110°C; >110°C(230°F)
• Density: 1.20
• Partition Coefficient: 1.25
• pKa: 9.248

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere; Room Temperature (15-30°C)
• Storage Warning: Air & Light Sensitive; IRRITANT; Irritant/Light Sensitive/Air Sensitive/Store under Argon
• RTECS: CU6540000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38; R36/37/38
• Safety Statements: 26-36/37; 26-37; S:20-25-26-37/39; S26, S36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0%; ≥98.0% (HPLC); ≥99.5% (HPLC); 95+%; 97%; 98%; 99%
• Grade: matrix substance for MALDI-MS; purum
• Suitability: in accordance for UV test
• Cation Traces: Ba: ≤5 mg/kg; Ca: ≤20 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Analyte suitability: small organic molecules
• Linear Formula: HOC6H3(OCH3)CHO
• Empirical Formula (Hill Notation): C8H8O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02155135

(3-Hydroxy-4-methoxybenzaldehyde)

MP Biomedicals - 05210613

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 143685

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 59940

Analysis Note
appearance: white/colorless to brown
Packaging
100, 500 g in poly bottle