3-Ethoxy-4-hydroxybenzaldehyde - CAS 121-32-4

Catalog:	BB005124
Product Name:	3-Ethoxy-4-hydroxybenzaldehyde
CAS:	121-32-4
Synonyms:	Ethyl Vanillin; 2-Ethoxy-4-formylphenol; 3-Ethylvanillin; 4-Hydroxy-3-ethoxybenzaldehyde; Arovanillon; Bourbonal; Ethavan; Ethovan; Ethylprotal; NSC 1803; NSC 67240; Protocatechuic Aldehyde Ethyl Ether; Quantrovanil; Rhodiarome; Vanillal; Vanirom

Technical Data

IUPAC Name:	3-ethoxy-4-hydroxybenzaldehyde
Description:	3-Ethoxy-4-hydroxybenzaldehyde is a flavoring agent commonly used in the production of chocolate and other foods.
Molecular Weight:	166.17
Molecular Formula:	C9H10O3
Canonical SMILES:	CCOC1=C(C=CC(=C1)C=O)O
InChI:	InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
InChI Key:	CBOQJANXLMLOSS-UHFFFAOYSA-N
Boiling Point:	295.1±20.0°C at 760 mmHg
Melting Point:	75-78°C
Flash Point:	145 °C (293 °F) - closed cup
Purity:	>98%
Density:	1.2±0.1 g/cm3
Solubility:	Soluble in Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to off-white fine crystalline powder
Storage:	Store at 2-8°C under inert atmosphere
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00006944
LogP:	1.60340
pH:	Solutions are acid to litmus
Refractive Index:	1.434
Stability:	Unstable; in contact with iron or alkali, it exhibits a red color and loses its flavoring power.
Vapor Pressure:	0.0000104 [mmHg]

GHS Hazard Statement:	H302 (19.82%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
32496054	20200720	Impact of E-Cigarette Liquid Flavoring Agents on Activity of Microsomal Recombinant CYP2A6, the Primary Nicotine-Metabolizing Enzyme	Chemical research in toxicology
22900597	20120901	Thermal tolerance and survival of Cronobacter sakazakii in powdered infant formula supplemented with vanillin, ethyl vanillin, and vanillic acid	Journal of food science
22450566	20120601	Effect of vanillin and ethyl vanillin on cytochrome P450 activity in vitro and in vivo	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
22412708	20120301	(E)-N'-(3-Eth-oxy-4-hy-droxy-benzyl-idene)-4-meth-oxy-benzohydrazide	Acta crystallographica. Section E, Structure reports online
22292481	20120227	Molecularly imprinted photonic hydrogels as colorimetric sensors for rapid and label-free detection of vanillin	Journal of agricultural and food chemistry

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.062994177
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	166.062994177
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6