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| CAS No.: | 28940-11-6 |
|---|---|
| Name: | Watermelon Ketone |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C10H10O3 |
| Molecular Weight: | 178.188 |
| Synonyms: | 7-Methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one;2H-1,5-benzodioxepin-3(4H)-one, 7-methyl-;7-Methyl-2H-1,5-benzodioxepin-3(4H)-one; |
| EINECS: | 249-320-4 |
| Density: | 1.196 g/cm3 |
| Melting Point: | 37.0 to 41.0 °C |
| Boiling Point: | 305.2 °C at 760 mmHg |
| Flash Point: | 129.3 °C |
| Solubility: | 13.7g/L at 20℃ |
| Appearance: | white crystalline powder |
| PSA: | 35.53000 |
| LogP: | 1.33530 |
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7-methyl-2,4-dihydrospiro[benzo[b][1,4]dioxepine-3,2'-[1,3]dioxolane]
- 28940-11-6
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
| Conditions | Yield |
|---|---|
| With sulfuric acid In acetone for 6h; Reagent/catalyst; Solvent; Reflux; | 95% |
- 28940-11-6
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
| Conditions | Yield |
|---|---|
| With sodium nitrite In water; acetonitrile at 40℃; for 10h; | 94% |
- 944558-65-0
(±)-7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
- 28940-11-6
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
| Conditions | Yield |
|---|---|
| With potassium hydroxide; potassium permanganate for 2.5h; | 87% |
- 28940-11-6
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
| Conditions | Yield |
|---|---|
| With sodium carbonate; potassium iodide In acetone for 4h; Heating / reflux; | 84.45% |
- 534-07-6
1,3-Dichloroacetone
- 452-86-8
4-methyl-1,2-dihydroxybenzene
- 28940-11-6
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
| Conditions | Yield |
|---|---|
| With sodium carbonate; potassium iodide In butanone for 4.16667h; Heating / reflux; | 76.24% |
| With sodium carbonate; potassium iodide In cyclohexanone for 4.41667h; Heating / reflux; | 75.25% |
| With sodium carbonate; potassium iodide In acetone for 12h; Heating / reflux; | 59.91% |
- 816-39-7
1,3-dibromoroacetone
- 452-86-8
4-methyl-1,2-dihydroxybenzene
- 28940-11-6
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
| Conditions | Yield |
|---|---|
| With sodium carbonate; potassium iodide In acetone for 12h; Heating / reflux; | 69.95% |
- 52589-39-6
2,2'-[(4-methyl-1,2-phenylene)bis(oxy)]bis[acetic acid] dimethyl ester
- 28940-11-6
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
| Conditions | Yield |
|---|---|
| Stage #1: 2,2'-[(4-methyl-1,2-phenylene)bis(oxy)]bis[acetic acid] dimethyl ester With potassium tert-butylate In tetrahydrofuran at 70℃; for 0.5h; Dieckmann cyclisation; Stage #2: With hydrogenchloride In ethanol; water for 0.0666667h; microwave irradiation; | |
| Stage #1: 2,2'-[(4-methyl-1,2-phenylene)bis(oxy)]bis[acetic acid] dimethyl ester With potassium tert-butylate In tetrahydrofuran at 70℃; for 0.5h; Stage #2: With hydrogenchloride In ethanol at 90℃; for 2h; Further stages.; | 0.59 g |
| Stage #1: 2,2'-[(4-methyl-1,2-phenylene)bis(oxy)]bis[acetic acid] dimethyl ester With potassium tert-butylate In tetrahydrofuran at 70℃; for 0.5h; Dieckmann Condensation; Inert atmosphere; Stage #2: With hydrogenchloride In ethanol; water at 120℃; for 8h; |
- 944558-64-9
3,4-dihydro-7-methyl-3-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-1,5-benzodioxepine
- 28940-11-6
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 76 percent / vanadium pentoxide; aq. H2O2 / acetonitrile / 70 °C 2: 87 percent / aq. KOH; KMnO4 / 2.5 h View Scheme |
- 452-86-8
4-methyl-1,2-dihydroxybenzene
- 28940-11-6
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: 83 percent / K2CO3 / dimethylformamide / 0.07 h / microwave irradiation 2.1: tBuOK / tetrahydrofuran / 0.5 h / 70 °C 2.2: 0.59 g / aq. HCl / ethanol / 2 h / 90 °C View Scheme | |
| Multi-step reaction with 2 steps 1: potassium hydroxide; ammonium iodide / acetone; ethanol / 4 h / Reflux 2: sulfuric acid / acetone / 6 h / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: potassium hydroxide; potassium iodide / ethanol; water / 4 h / Reflux 2: sulfuric acid / acetone / 6 h / Reflux View Scheme |
- 28940-11-6
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one
| Conditions | Yield |
|---|---|
| With hydroxylamine hydrochloride; sodium acetate In water; acetonitrile at 50℃; for 24h; | 94% |
| With hydroxylamine hydrochloride; sodium acetate In water; acetonitrile at 50℃; for 24h; | 90% |
| With hydroxylamine hydrochloride |
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Chemistry
1.Introduction of Watermelon Ketone
Watermelon Ketone,with the CAS NO 28940-11-6, is a kind of white powder or crystal.It have Synonyms of 7-Methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-one;2H-1,5-benzodioxepin-3(4H)-one, 7-methyl- and 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one. Watermelon Ketone can be used as flavor ,fragrance and perfume.
2.Properties of Watermelon Ketone
(1) ACD/LogP: 2.747 (2)ACD/LogD (pH 5.5): 2.75 (3) ACD/LogD (pH 7.4): 2.75
(4)ACD/BCF (pH 5.5): 72.11 (5)ACD/BCF (pH 7.4): 72.11 (6)ACD/KOC (pH 5.5): 744.00 (7)ACD/KOC (pH 7.4): 744.00 (8)#H bond acceptors: 3 (9) Polar Surface Area: 35.53 ?2
(10)Index of Refraction: 1.538 (11)Molar Refractivity: 46.593 cm3
(12) Molar Volume: 148.86 cm3 (13)Polarizability: 18.471 10-24cm3
(14)Surface Tension: 40.9850006103516 dyne/cm (15)Density: 1.197 g/cm3
(16) Flash Point: 129.323 °C (17) Enthalpy of Vaporization: 54.568 kJ/mol
(18) Boiling Point: 305.248 °C at 760 mmHg (19)Vapour Pressure: 0.00100000004749745 mmHg at 25°C
3.Structure descriptor of Watermelon Ketone
SMILES:
O=C1COc2c(OC1)cc(cc2)CCopied
Std. InChI:
InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3Copied
Std. InChIKey:
SWUIQEBPZIHZQS-UHFFFAOYSA-N
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