3-ethoxy-4-hydroxybenzaldehyde

• ChemBase ID: 78348
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1O
• InChI: InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
• InChIKey: CBOQJANXLMLOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-hydroxybenzaldehyde
• IUPAC Traditional name: ethyl vanillin
• Synonyms: 3-ethoxy-4-hydroxybenzaldehyde; Ethylvanillin; Ethylvanillin; Ethyl vanillin; 3-Ethoxy-4-hydroxybenzaldehyde; Ethyl vanillin; Ethyl vanillin; 3-Ethoxy-4-hydroxybenzaldehyde 99%; Bourbonal; Ethavan; Ethovan; Ethylprotal; 4-Hydroxy-3-Ethoxybenzaldehyde; Protocatechuic Aldehyde Ethyl Ether; Quantrovanil, Vanillal; Vanirom; 3-ETHOXY-4-HYDROXYBENZALDEHYDE; 3-乙氧基-4-羟基苯甲醛; 乙基香兰素; 乙基香兰素; 3-乙氧基-4-羟基苯甲醛

Database IDs

• CAS Number: 121-32-4
• EC Number: 204-464-7
• MDL Number: MFCD00006944
• Beilstein Number: 1073761
• Merck Index: 143859
• PubChem SID: 24847827; 24901112; 162043117; 24845374
• PubChem CID: 8467
• CHEBI ID: 48408
• CHEMBL: 508676
• Chemspider ID: 8154
• FEMA ID: 2464
• KEGG ID: D01086
• Unique Ingredient Identifier: YC9ST449YJ
• Wikipedia Title: Ethylvanillin
• Council of Europe Number: 108
• Flavis Number: 5.019

CALCULATED PROPERTIES

• Acid pKa: 7.7945476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5791373
• LogD (pH = 7.4): 1.4355121
• Log P: 1.5813196
• Molar Refractivity: 45.8347 cm^3
• Polarizability: 17.197193 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: slightly soluble in water
• Apperance: colourless powder
• Melting Point: 74-77 °C; 74-77 °C(lit.); 74-79°C; 75-79°C; 76°C; 76-78°C
• Boiling Point: 285°C; 285°C; 295.1°C
• Flash Point: >110°C; 100°C; 127°C(260°F); 145 °C; 293 °F
• Density: 1.186 g/mL
• Vapor Pressure: <0.01 mmHg ( 25 °C)
• Organoleptic: sweet; vanilla

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air & Light Sensitive; Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• RTECS: CU6125000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1; 3
• Risk Statements: 22-36/37/38; R:22
• Safety Statements: 26-36; 26-36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Harmful, Irritant
• GHS Hazard statements: H302-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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96.0% (T); ≥98%; 95+%; 98%; 99%
• Grade: FG; Halal; Kosher; purum; ReagentPlus®
• Linear Formula: C2H5OC6H3(OH)CHO

DETAILS

Sigma Aldrich - W246409

Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in fiber drum

Sigma Aldrich - 128090

Packaging
100 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC