Ethyl vanillin CAS#: 121-32-4; ChemWhat Code: 51998
Identification
| Product Name | Ethyl vanillin |
| IUPAC Name | 3-ethoxy-4-hydroxybenzaldehyde |
| Molecular Structure |  |
| CAS Registry Number | 121-32-4 |
| EINECS Number | 204-464-7 |
| MDL Number | MFCD00006944 |
| Beilstein Registry Number | No data available |
| Synonyms | 4-hydroxy-3-ethoxybenzaldehyde, 3-ethoxy-4-hydroxybenzaldehyde, 3-Ethoxy-4-hydroxybenzaldehyde |
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.174 |
| 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 |
| Canonical SMILES | CCOc1cc(ccc1O)C=O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN108821930 | A phenyl alkyl ether ether linkage cracking method (by machine translation) | 2018 |
| CN109053606 | 4 – (4 – Hydroxy phenylmethylidene methyl amino) – 1, 2, 4 – triazole -5 – thione and its application (by machine translation) | 2018 |
| CN106278825 | A O-hydroxy phenyl alkyl ether ether linkage breaking method (by machine translation) | 2017 |
| CN106866377 | A phenyl alkyl ether ether linkage breaking method (by machine translation) | 2017 |
Physical Data
| Appearance | White to off-white powder |
| Solubility | 2.82g/l |
| Flash Point | 127ºC |
| Refractive index | 1.4500 (estimate) |
| Sensitivity | Light Sensitive |
| Melting Point, °C | Solvent (Melting Point) |
| 77 – 79 | methanol |
| 77.5 | ethanol |
| 80 – 81 | aq. ethanol |
| 74.5 – 75.5 |
| Boiling Point, °C |
| 290 |
| Refractive Index |
| 1.434 |
| Description (Adsorption (MCS)) | Solvent (Adsorption (MCS)) | Temperature (Adsorption (MCS)), °C | Partner (Adsorption (MCS)) |
| Adsorption isotherm | water | 24.84 | Purolite A 830 |
| Adsorption isotherm | water | 54.84 | Purolite A 830 |
| Enthalpy of adsorption | water | Purolite A 830 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Solid state NMR, Spectrum | 13C | ||
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts | 13C | chloroform-d1 | 100 |
| NOESY (Nuclear Overhauser Enhanced Spectroscopy) | 1H, 1H | ||
| HMBC (Heteronuclear Multiple Bond Coherence) | 1H, 13C | ||
| NMR |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | ||
| Spectrum | potassium bromide | |
| Mid IR (MIR), Bands | neat (no solvent, solid phase) |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), spectrum | |
| high resolution mass spectrometry (HRMS), tandem mass spectrometry, electrospray ionisation (ESI), spectrum | |
| electrospray ionisation (ESI), high resolution mass spectrometry (HRMS), spectrum | |
| high resolution mass spectrometry (HRMS), electron impact (EI), liquid chromatography mass spectrometry (LCMS), time-of-flight mass spectra (TOFMS), spectrum | |
| gas chromatography mass spectrometry (GCMS), tandem mass spectrometry, fragmentation pattern, spectrum | |
| ESI (Electrospray ionisation), HRMS (High resolution mass spectrometry) | mol peak |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Log epsilon |
| methanol | 231, 278, 308 | 4.34, 4.16, 4.12 | ||
| Spectrum | ||||
| Absorption maxima | H2O, NaOH | |||
| Spectrum | ethanol | 220 – 370 nm | ||
| Absorption maxima | ethanol | 280, 310 | ||
| Spectrum | aq. ethanol |
Route of Synthesis (ROS)
| Conditions | Yield |
| With ammonium acetate In neat (no solvent) at 100℃; for 0.333333h; | 95% |
| With ammonium acetate In neat (no solvent) at 90℃; | 94% |
| With ammonium acetate In neat (no solvent) at 100℃; for 1.33333h; Green chemistry; | 94% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (20.06%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (16.72%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (96.05%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (16.72%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | 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 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | 291242 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Use Pattern |
| Ethyl vanillin CAS#: 121-32-4 Cosmetics/dental/toilet |
| perfume raw material in an anhydrous stick composition, in combination with a deodorant active and antiperspirant active |
| Ethyl vanillin CAS#: 121-32-4 personal aerosol composition |
| treating keratin fibres in combination withsugars, hydroxides and/or (hydrogen) carbonates, particular metal salts and polyphenols |
| a transdermal composition to decrease and/or inhibit hyperpigmentation, in combination with at least one dihydroeugenol and/or a salt thereof and/or an ester thereof, isoeugenol and/or a salt thereof, and ethyl vanillin and/or a salt thereof and/or an ester thereof |
| treating hyperpigmentation in a subject’s skin |
| delivering suppressed negative tactile perception of consumer compositions |
| promotion of positive tactile perception of substrates treated with consumer compositions |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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