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| CAS No.: | 5471-51-2 |
|---|---|
| Name: | Raspberry ketone |
| Molecular Structure: | |
|
|
|
| Formula: | C10H12O2 |
| Molecular Weight: | 164.204 |
| Synonyms: | 2-Butanone,4-(p-hydroxyphenyl)- (6CI,7CI,8CI);(4-Hydroxybenzyl)acetone;(p-Hydroxybenzyl)acetone;1-(4-Hydroxyphenyl)-3-butanone;1-(p-Hydroxyphenyl)-3-butanone;4-(3-Oxobutyl)phenol;4-(p-Hydroxyphenyl)-2-butanone;Frambinone;NSC 26515;Oxyphenylon;Raspberryketone;Rheosmin;4-(4-Hydroxyphenyl)-2-butanone; |
| EINECS: | 226-806-4 |
| Density: | 1.088 g/cm3 |
| Melting Point: | 81-85 °C(lit.) |
| Boiling Point: | 292.2 °C at 760 mmHg |
| Flash Point: | 122.9 °C |
| Solubility: | Insoluble in water; Soluble in ethanol and diethyl ether |
| Appearance: | white to slightly yellow powder or needles |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22 |
| Safety: | 26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 1.91380 |
4-(4'-hydroxyphenyl)but-3-en-2-one
4-(4-hydroxyphenyl)-2-oxobutane
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen; acetic acid In methanol at 20℃; for 24h; | 99% |
| With 1 wt.% La2O3 supported titania at 200℃; for 3h; Reagent/catalyst; Temperature; Autoclave; | 96% |
| With N-benzylammonium trifluoroacetate; 1,4-dihydro-2,6-dimethyl-3,5-bis<(methylamino)carbonyl>pyridine In tetrahydrofuran at 70℃; for 16h; Sealed tube; | 96% |
(E)-4-(4-hydroxyphenyl)-3-buten-2-one
A
rac-rhododendrol
B
4-(4-hydroxyphenyl)-2-oxobutane
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; nickel(II) chloride hexahydrate; hydrogen In methanol at 0 - 30℃; under 760.051 Torr; Reagent/catalyst; Solvent; Temperature; Time; Reflux; Inert atmosphere; | A 1% B 98% |
| With sodium tetrahydroborate; nickel dichloride In methanol | A 38% B 61% |
| With methanol; formic acid; water; silica gel; palladium dichloride for 12h; Heating; | A 25% B 45% |
| With baker's yeast; ethanol; D-glucose; water at 36℃; for 92h; Product distribution; var. reducing agents, also labelled; | |
| With formic acid; palladium 10% on activated carbon; ammonium formate In methanol at 50℃; for 15h; |
4-(4-hydroxyphenyl)-2-oxobutane
| Conditions | Yield |
|---|---|
| With acetic acid In tetrahydrofuran; water; acetonitrile at 20℃; for 12h; pH=7.5; | 95% |
| With water; acetic acid; N,N,N',N'-tetramethylguanidine In tetrahydrofuran; acetonitrile at 20℃; | 95% |
4-(4-((triisopropylsilyl)oxy)phenyl)butan-2-one
4-(4-hydroxyphenyl)-2-oxobutane
| Conditions | Yield |
|---|---|
| With acetic acid In tetrahydrofuran; water; acetonitrile at 20℃; for 12h; pH=7.5; | 95% |
| With water; acetic acid; N,N,N',N'-tetramethylguanidine In tetrahydrofuran; acetonitrile at 20℃; | 75% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 250℃; under 37503.8 Torr; for 3h; Autoclave; Inert atmosphere; Green chemistry; | 94% |
| With hydrogen bromide; acetic acid In water at 130℃; for 4h; Reagent/catalyst; Temperature; Solvent; | 86% |
| With hydrogen bromide; acetic acid |
| Conditions | Yield |
|---|---|
| With 4H2O4S*C18H40N4O12S4 at 40℃; for 8h; Temperature; | 94% |
| With amberlyst-15 In toluene at 20 - 40℃; | 58.1% |
| With 1-butyl-3-methylimidazolium hydrogen sulfate at 20℃; for 24h; Friedel-Crafts Alkylation; regioselective reaction; | 51% |
4-(4-hydroxyphenyl)-2-oxobutane
| Conditions | Yield |
|---|---|
| In sulfuric acid | 93% |
4-(4-(benzyloxy)phenyl)butan-2-one
4-(4-hydroxyphenyl)-2-oxobutane
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; hydrogen In methanol at 18 - 22℃; for 24h; | 93% |
| With 5%-palladium/activated carbon; hydrogen In methanol at 20℃; for 120h; Inert atmosphere; | 93% |
4-(4-hydroxyphenyl)-2-oxobutane
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water Industrial scale; | 93% |
2-(4-Hydroxybenzyl)acetessigsaeure-ethylester
4-(4-hydroxyphenyl)-2-oxobutane
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol at 80℃; for 3h; Solvent; Reagent/catalyst; | 90% |
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IUPAC Name: 4-(4-Hydroxyphenyl)butan-2-one
Molecular Formula: C10H12O2
Molecular Weight: 164.2 g/mol
EINECS: 226-806-4
Density: 1.088 g/cm3
Melting Point: 81-85 °C
Boiling Point: 200 °C
Flash Point: 122.9 °C
Appearance: white powder
Index of Refraction: 1.535
Molar Refractivity: 46.97 cm3
Molar Volume: 150.8 cm3
Surface Tension: 41.8 dyne/cm
XLogP3-AA: 1.5
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 3
Tautomer Count: 6
Exact Mass: 164.08373
MonoIsotopic Mass: 164.08373
Topological Polar Surface Area: 37.3
Heavy Atom Count: 12
Canonical SMILES: CC(=O)CCC1=CC=C(C=C1)O
InChI: InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
InChIKey: NJGBTKGETPDVIK-UHFFFAOYSA-N
EINECS: 226-806-4
Product Categories: Food and Feed Additive;Aromatic Ketones (substituted)
Molecule structure of Raspberry ketone (CAS NO.5471-51-2):
Raspberry ketone (CAS NO.5471-51-2) is the primary aroma compound of red raspberries. It is used in perfumery, in cosmetics, and as a food additive to impart a fruity odor.
| 1. | orl-rat LD50:1320 mg/kg | FCTXAV Food and Cosmetics Toxicology. 8 (1970),349. | ||
| 2. | ipr-rat LD50:350 mg/kg | FCTXAV Food and Cosmetics Toxicology. 8 (1970),349. |
Reported in EPA TSCA Inventory.
Hazard Codes: 
Xn, 
Xi
Risk Statements: 22
R22:Harmful if swallowed.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 2
RTECS: EL8925000
Hazard Note: Irritant
Poison by intraperitoneal route. Moderately toxic by ingestion. Flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
DOT Classification: 3; Label: Flammable Liquid
Raspberry ketone (CAS NO.5471-51-2) is also named as 1-(4-Hydroxyphenyl)-3-butanone ; 1-(p-Hydroxyphenyl)-3-butanone ; 2-Butanone, 4-(4-hydroxyphenyl)- ; 2-Butanone, 4-(p-hydroxyphenyl)- ; 4-(3-Oxobutyl)phenol ; 4-(4-Hydroxyphenyl)-2-butanone ; 4-(p-Hydroxyphenyl)-2-butanone ; 4-(p-Hydroxyphenyl)-2-butanone (natural) ; 4-08-00-00506 (Beilstein Handbook Reference) ; AI3-31812 ; BRN 0776080 ; FEMA No. 2588 ; Frambinone ; Hydroxyphenylbutanone, p- ; NSC 26515 ; Oxyphenalon ; Rasketone ; Rheosmin ; UNII-7QY1MH15BG ; p-Hydroxybenzyl acetone . It is insoluble in water, soluble in ethanol, ether and volatile oil.
