4-hydroxy-3,5-dimethoxybenzaldehyde

• ChemBase ID: 75737
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: O=Cc1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(C=O)cc(c1O)OC
• InChI: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
• InChIKey: KCDXJAYRVLXPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-dimethoxybenzaldehyde
• IUPAC Traditional name: syringaldehyde
• Synonyms: 4-Hydroxy-3,5-dimethoxybenzaldehyde; Syringaldehyde; 3,5-Dimethoxy-4-hydroxybenzaldehyde; Syringaldehyde; 3,5-DIMETHOXY-4-HYDROXYBENZALDEHYDE; 3,5-Dimethoxy-4-hydroxybenzene carbonal; Gallaldehyde 3,5-dimethyl ethel; 4-Hydroxy-3,5-dimethoxybenzaldehydl; Syringic aldehyde; 4-hydroxy-3,5-dimethoxybenzaldehyde; 4-Hydroxy-3,5-dimethoxybenzaldehyde; 3,5-二甲氧基-4-羟基苯甲醛; 4-羟基-3,5-二甲氧基苯甲醛; 丁香醛

Database IDs

• CAS Number: 134-96-3
• EC Number: 205-167-5
• MDL Number: MFCD00006943
• Beilstein Number: 784514
• Merck Index: 149015
• PubChem SID: 24899757; 24888572; 24901976; 162040655
• PubChem CID: 8655
• CHEMBL: 225303
• Chemspider ID: 8333
• FEMA ID: 4049
• Wikipedia Title: Syringaldehyde
• Council of Europe Number: 130
• Flavis Number: 5.153

CALCULATED PROPERTIES

• Acid pKa: 7.2435703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0591353
• LogD (pH = 7.4): 0.6855921
• Log P: 1.0668403
• Molar Refractivity: 47.5493 cm^3
• Polarizability: 17.910954 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: colorless solid; Powder
• Melting Point: 110-113 °C; 110-113 °C(lit.); 110-113°C; 110–113 °C (383–386 K); 110-113°C
• Boiling Point: 192-193 °C/14 mmHg(lit.); 192-193°C/14mm; 192–193 °C at 19 kPa; 192-193°C/14mm
• Flash Point: > 110 °C c.c.
• Density: 1.01 g/cm^3
• Organoleptic: chocolate; grape; woody; smoky; wine-like

Safety Information

• Storage Warning: Air Sensitive; Irritant
• RTECS: CU5760000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37-60; S24/25, S28A, S37, S45
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant (Xi)
• NFPA704:
  

  0

  1

  0
• GHS Hazard statements: H302-H315-H319-H335; 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: ≥97.0% (HPLC); ≥98%; 98%; 98+%
• Grade: purum
• Ignition Residue: ≤0.05%
• Linear Formula: HOC6H2(OCH3)2CHO
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - S7602

Packaging
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - W404926

Biochem/physiol Actions
Odor at 1.0%
Other Notes
Natural occurrence: Pineapple, beer, grape brandy, rum, many different whiskey products, sherry, roasted barley and hardwood smoke.
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in fiber drum