3,4-dimethoxybenzaldehyde

• ChemBase ID: 69802
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(C=O)ccc1OC
• InChI: InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
• InChIKey: WJUFSDZVCOTFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxybenzaldehyde
• IUPAC Traditional name: 3,4-dimethoxybenzaldehyde; veratraldehyde
• Synonyms: 3,4-Dimethoxy benzaldehyde; Veratraldehyde; 3,4-Dimethoxybenzaldehyde; 3,4-Dimethoxybenzaldehyde; Veratraldehyde; 3,4-Dimethoxybenzaldehyde; Methylvanillin; Veratric aldehyde; Veratral; Veratryl aldehyde; Veratrum aldehyde; Vanillin methyl ether; Veratraldehyde; 3,4-二甲氧基苯甲醛; 藜芦醛; 藜芦醛; 香草醛甲醚; 3,4-二甲氧基苯甲醛

Database IDs

• CAS Number: 120-14-9
• EC Number: 204-373-2
• MDL Number: MFCD00003363
• Beilstein Number: 473899
• Merck Index: 149951
• PubChem SID: 24848608; 24890067; 24901472; 162035527
• PubChem CID: 8419
• CHEBI ID: 17098
• CHEMBL: 1088937
• Chemspider ID: 21106008
• FEMA ID: 3109
• Unique Ingredient Identifier: UI88P68JZD
• Wikipedia Title: Veratraldehyde
• Council of Europe Number: 106
• Flavis Number: 5.017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3704057
• LogD (pH = 7.4): 1.3704057
• Log P: 1.3704057
• Molar Refractivity: 45.5684 cm^3
• Polarizability: 17.267344 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: organic solvents
• Apperance: Peach coloured crystals; Powder
• Melting Point: 40-43 °C(lit.); 40-43°C; 40–43 °C; 41-44 °C; 42-46 °C; 42-46°C
• Boiling Point: 281 °C(lit.); 281°C; 281°C
• Flash Point: 112°C(233°F); 113 °C; 235.4 °F
• Density: 1.114 g/mL
• Organoleptic: caramel; cherry; creamy; woody; citrus; minty

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• RTECS: YX5088000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/38; R:22
• Safety Statements: 26; 26-36/37; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Harmful
• GHS Hazard statements: H302-H315-H319; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (HPLC); 95+%; 98%; 99%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: (CH3O)2C6H3CHO

DETAILS

MP Biomedicals - 05210041

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 143758

Packaging
2 kg in poly bottle
5, 100, 500 g in poly bottle

Sigma Aldrich - W310905

Biochem/physiol Actions
Taste at 50 ppm
Other Notes
Natural occurrence: Essential oils of cymbopogon and jananensis.
Packaging
1 kg in poly bottle
5, 10 kg in poly drum
1 sample in glass bottle
25 kg in steel drum

REFERENCES

• Can be used to protect diols as their cyclic 3,4-dimethoxybenzylidene acetals: Tetrahedron, 43, 2549 (1987).