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| CAS No.: | 122-48-5 |
|---|---|
| Name: | Vanillylacetone |
| Molecular Structure: | |
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|
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| Formula: | C11H14O3 |
| Molecular Weight: | 194.23 |
| Synonyms: | Zingiberone;Zingerone;NSC 15335;Gingerone;4-Hydroxy-3-methoxybenzylacetone;4-(4-Hydroxy-3-methoxyphenyl)-2-butanone;3-Methoxy-4-hydroxybenzylacetone;(4-Hydroxy-3-methoxyphenyl)ethylmethyl ketone; |
| EINECS: | 204-548-3 |
| Density: | 1.111 g/cm3 |
| Melting Point: | 40-41 °C(lit.) |
| Boiling Point: | 323 °C at 760 mmHg |
| Flash Point: | 123.7 °C |
| Appearance: | Clear slightly yellow liquid. |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 46.53000 |
| LogP: | 1.92240 |
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| Conditions | Yield |
|---|---|
| With diphenyl sulfide; palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 24h; | 94% |
| With N-benzylammonium trifluoroacetate; 1,4-dihydro-2,6-dimethyl-3,5-bis<(methylamino)carbonyl>pyridine In tetrahydrofuran at 70℃; for 16h; Sealed tube; | 93% |
| With palladium on activated charcoal; hydrogen; acetic acid In ethanol at 20℃; under 760.051 Torr; | 87% |
- 1080-12-2, 22214-42-2
(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-ene-2-one
- 122-48-5
4-(4-hydroxy-3-methoxyphenyl)-2-butanone
| Conditions | Yield |
|---|---|
| With Rh/Al2O3; hydrogen In methanol at 20℃; under 750.075 Torr; for 2h; | 100% |
| With palladium 10% on activated carbon; hydrogen In methanol at 25℃; for 4h; Time; | 97% |
| With palladium 10% on activated carbon; hydrogen In methanol at 20℃; | 97% |
- 1080-12-2, 22214-42-2
(E)-4-(4-hydroxy-3-methoxyphenyl)but-3-ene-2-one
A
- 122-48-5
4-(4-hydroxy-3-methoxyphenyl)-2-butanone
B
- 39728-80-8
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)butane
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; nickel(II) chloride hexahydrate; hydrogen In methanol at 0 - 30℃; under 760.051 Torr; Reflux; Inert atmosphere; | A 98% B 2% |
| With diphenyl diselenide; hypophosphorous acid In glycerol at 90℃; for 0.5h; Inert atmosphere; chemoselective reaction; | A 68% B 19% |
| With hydrogen; palladium on activated charcoal In ethyl acetate |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 63 percent / aq. NaOH / 48 h / Ambient temperature 2: 43 percent / H2 / 10percent Pd/C / 3 h / Ambient temperature View Scheme | |
| Multi-step reaction with 2 steps 1: aq. NaOH 2: H2 / Pd-C / CHCl3 View Scheme | |
| Multi-step reaction with 2 steps 1: aq. alkali 2: H2 / Raney-Ni View Scheme |
- 122-48-5
4-(4-hydroxy-3-methoxyphenyl)-2-butanone
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride; zinc(II) chloride In tetrahydrofuran; toluene at 20℃; for 0.75h; | 70% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: aq. NaOH / 20 °C 2: aq. HCl / 20 °C 3: H2; AcOH / Pd/C / ethanol View Scheme | |
| Multi-step reaction with 2 steps 1: NaOH; water / 20 °C 2: H2 / Pd/C / ethyl acetate View Scheme | |
| Multi-step reaction with 2 steps 1: 83 percent / NaOH / H2O / 3 h 2: H2 / 10 percent Pd/C / ethyl acetate View Scheme |
- 1080-12-2
Dehydrozingerone
A
- 122-48-5
4-(4-hydroxy-3-methoxyphenyl)-2-butanone
B
- 39728-80-8
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)butane
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen; acetic acid In methanol at 20℃; for 24h; | A 58% B 37% |
| With ethanol; palladium Hydrogenation; |
| Conditions | Yield |
|---|---|
| With amberlyst-15 In toluene at 20 - 40℃; | 36.6% |
- 122-48-5
4-(4-hydroxy-3-methoxyphenyl)-2-butanone
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane at 20℃; for 24h; Inert atmosphere; solid phase reaction; | 12 mg |
- 61152-59-8
4-(4-hydroxyphenyl-3-methoxy)-4-hydroxy-2-butanone
- 122-48-5
4-(4-hydroxy-3-methoxyphenyl)-2-butanone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aq. HCl / 20 °C 2: H2; AcOH / Pd/C / ethanol View Scheme |
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Chemistry
Product Name: Vanillyl acetone (122-48-5)
Molecular Formula: C11H14O3
Molecular Weight: 194.23g/mol
Mol File: 122-48-5.mol
Einecs: 204-548-3
Melting Point: 40-41 °C(lit.)
Boiling point: 141 °C0.5 mm Hg(lit.)
Flash Point: >230 °F
Density: 1.14 g/mL at 25 °C(lit.)
Refractive index: n20/D 1.541(lit.)
Product Categories: Miscellaneous Natural Products
Synonyms of Vanillyl acetone (122-48-5): (0)-paradol ; [0]-Paradol ; 3-Methoxy-4-hydroxybenzylacetone ; 3-methoxy-4-hydroxy-benzylacetone ; 4-(3-methoxy-4-hydroxyphenyl)-2-butanone ; 4-(4-hydroxy-3 ; 4-(4-hydroxy-3-methoxyphenyl)-2-butanon ; Gingerone .
Toxicity Data With Reference
Moderately toxic by ingestion. A skin irritant. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 851, 1982. | |
| rat | LD50 | oral | 2580mg/kg (2580mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 851, 1982. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information of Vanillyl acetone (122-48-5):
Risk Statements: 36/37/38
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements: 26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid