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Cas Database |
| Name |
Isovanillin |
EINECS | 210-694-9 |
| CAS No. | 621-59-0 | Density | 1.231 g/cm3 |
| PSA | 46.53000 | LogP | 1.21330 |
| Solubility | 2.27g/L at 20℃ | Melting Point |
113-116 °C |
| Formula | C8H8O3 | Boiling Point | 308.1 °C at 760 mmHg |
| Molecular Weight | 152.15 | Flash Point | 119.9 °C |
| Transport Information | N/A | Appearance | light tan cyrstalline solid |
| Safety | 26-36/37-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Isovanillin(6CI);p-Anisaldehyde, 3-hydroxy- (7CI,8CI);2-Methoxy-5-formylphenol;3-Hydroxy-4-anisaldehyde;3-Hydroxy-4-methoxybenzaldehyde;3-Hydroxy-p-anisaldehyde;4-Methoxy-3-hydroxybenzaldehyde;5-Formyl-2-methoxyphenol;5-Formylguaiacol;Isovanillic aldehyde;Benzaldehyde,3-hydroxy-4-methoxy-; |
Article Data | 113 |
Isovanillin Synthetic route
| Conditions | Yield |
|---|---|
| With silica gel; 4-acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium perchlorate In dichloromethane | 100% |
| With oxygen In toluene at 80℃; under 760.051 Torr; for 24h; | 99% |
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,4-dioxane for 16h; Ambient temperature; | 97% |
- 132638-47-2
4-methoxy-5-methoxycarbonyloxy-2-methylbenzaldehyde
- 621-59-0
isovanillin
| Conditions | Yield |
|---|---|
| With sodium hydroxide Ambient temperature; | 100% |
| Conditions | Yield |
|---|---|
| With iron(III) chloride on silica In neat (no solvent) at 30℃; for 1h; | 99% |
| With sodium hydrogen sulfate; silica gel; methoxybenzene at 115℃; for 3h; | 87% |
| With magnesium iodide for 10h; neat (no solvent); | 87% |
| With sulfosuccinic acid functionalized mesoporous silica In ethanol at 100℃; |
| Conditions | Yield |
|---|---|
| With β‐cyclodextrin In water at 60℃; for 0.15h; Microwave irradiation; | 99% |
| H6P2W18O62; silica gel In tetrahydrofuran; methanol at 65℃; for 1h; | 95% |
| With ytterbium(III) chloride In neat (no solvent) at 70 - 120℃; for 0.0333333h; Microwave irradiation; Green chemistry; | 95% |
- 106852-87-3
4-methoxy-3-(tetrahydro-2H-pyran-2-yloxy)benzaldehyde
- 621-59-0
isovanillin
| Conditions | Yield |
|---|---|
| With β‐cyclodextrin In water at 60℃; for 0.15h; Microwave irradiation; | 99% |
| With ytterbium(III) chloride In neat (no solvent) at 70 - 120℃; for 0.0333333h; Microwave irradiation; Green chemistry; | 94% |
| Conditions | Yield |
|---|---|
| With β‐cyclodextrin In water at 60℃; for 0.15h; Microwave irradiation; | 99% |
| With ytterbium(III) chloride In neat (no solvent) at 70 - 120℃; for 0.0333333h; Microwave irradiation; Green chemistry; | 98% |
- 621-59-0
isovanillin
| Conditions | Yield |
|---|---|
| With water; phosphorus pentoxide for 0.00861111h; microwave irradiation; | 98% |
| With phosphoric acid for 0.00833333h; microwave irradiation; | 68% |
- 621-59-0
isovanillin
| Conditions | Yield |
|---|---|
| With Montmorillonite KSF clay for 0.00277778h; Elimination; microwave irradiation; | 96% |
| With ammonium acetate for 0.0105556h; microwave irradiation; | 93% |
- 78515-24-9
5-formyl-2-methoxyphenyl 4-methylbenzenesulfonate
- 621-59-0
isovanillin
| Conditions | Yield |
|---|---|
| With ytterbium(III) chloride In neat (no solvent) at 70 - 120℃; for 0.0333333h; Microwave irradiation; Green chemistry; | 96% |
| With β‐cyclodextrin In water at 60℃; for 0.15h; Microwave irradiation; | 70% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dichloromethane; water at 55 - 60℃; for 1.58333h; | A 93.5% B 5.8% |
| With MES buffer In ethanol; water at 37℃; Kinetics; Thermodynamic data; O-methylation in the absence or in the presence of metal ion, ΔH(excit.), ΔS(excit.); | |
| With HCl methanol buffer; BIS-TRIS at 37℃; Rate constant; Thermodynamic data; Kinetics; other divalent metal ions catalysts, var. temperat.; Ea, ΔH(excit.), ΔS(excit.); | |
| With sodium hydroxide In dichloromethane; water at 55 - 60℃; for 5h; | A 8 %Chromat. B 77.5 %Chromat. |
Isovanillin Chemical Properties
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IUPAC Name: 3-Hydroxy-4-methoxybenzaldehyde
Molecular Formula: C8H8O3
Molecular Weight: 152.14 g/mol
SMILES: O=Cc1ccc(OC)c(O)c1 Copy
InChI: InChI=1/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
EINECS: 210-694-9
Classification Code: Mutation data
Product Categories: FINE Chemical & INTERMEDIATES; Aromatic Aldehydes & erivatives substituted); BenzaldehydeDerivative; Benzaldehyde; Aromatics
Index of Refraction: 1.587
Molar Refractivity: 41.56 cm3
Molar Volume: 123.5 cm3
Surface Tension: 47.3 dyne/cm
Density: 1.231 g/cm3
Flash Point: 119.9 °C
Enthalpy of Vaporization: 57.06 kJ/mol
Boiling Point: 308.1 °C at 760 mmHg
Melting Point: 113-116 °C
Sensitive: Air Sensitive
Vapour Pressure of Isovanillin (CAS NO.621-59-0): 0.000384 mmHg at 25 °C
Isovanillin Uses
Isovanillin (CAS NO.621-59-0) is used as flavor chemical and pharmaceutical intermediate.
Isovanillin Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LDLo | intravenous | 1470mg/kg (1470mg/kg) | Annales Pharmaceutiques Francaises. Vol. 14, Pg. 456, 1956. | |
| rat | LD50 | intraperitoneal | 1276mg/kg (1276mg/kg) | Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 243, Pg. 609, 1956. |
Isovanillin Consensus Reports
Reported in EPA TSCA Inventory.
Isovanillin Safety Profile
Moderately toxic by intraperitoneal and intravenous routes. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: 
Xi
R36/37/38:Irritating to eyes, respiratory system and skin. Risk Statements: 36/37/38
Safety Statements: 26-36/37-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37:Wear suitable protective clothing and gloves.
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: CU6540000
Hazard Note of Isovanillin (CAS NO.621-59-0): Irritant
Isovanillin Specification
Isovanillin (CAS NO.621-59-0), its Synonyms are 3-Hydroxy-4-methoxybenzaldehyde ; 3-Hydroxy-p-anisaldehyde ; Isovanilline ; Oxy-3 methoxy-4 benzaldehyde ; Benzaldehyde, 3-hydroxy-4-methoxy- ; p-Anisaldehyde, 3-hydroxy- (8CI) . It is light tan cyrstalline solid.
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