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Cas Database |
| Name |
3-Chloro-3-acetopropyl acetate |
EINECS | 235-930-8 |
| CAS No. | 13051-49-5 | Density | 1.141 g/cm3 |
| PSA | 43.37000 | LogP | 1.13600 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C7H11ClO3 | Boiling Point | 233.2 °C at 760 mmHg |
| Molecular Weight | 178.616 | Flash Point | 94.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Pentanone,3-chloro-5-hydroxy-, acetate (6CI,7CI,8CI);3-Chloro-3-acetopropyl acetate;3-Chloro-4-oxopentyl acetate;3-Chloro-5-acetoxy-2-pentanone;5-Acetoxy-3-chloro-2-pentanone;5-(Acetyloxy)-3-chloro-2-pentanone;3-Chloro-5-hydroxy-2-pentanone acetate;2-Pentanone, 3-chloro-5-hydroxy-, acetate; |
Article Data | 22 |
3-Chloro-3-acetopropyl acetate Synthetic route
- 2986-00-7
3-acetyl-3-chlorodihydrofuran-2(3H)-one
- 64-19-7
acetic acid
- 13051-49-5
5-Acetoxy-3-chloropentan-2-one
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 25 - 125℃; under 5250.53 Torr; for 0.5h; Temperature; | 93% |
| With toluene-4-sulfonic acid In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 5h; Solvent; Inert atmosphere; | 67.8 %Chromat. |
- 2986-00-7
3-acetyl-3-chlorodihydrofuran-2(3H)-one
- 108-24-7
acetic anhydride
- 13051-49-5
5-Acetoxy-3-chloropentan-2-one
| Conditions | Yield |
|---|---|
| Stage #1: 3-acetyl-3-chlorodihydrofuran-2(3H)-one With hydrogenchloride; acetic acid for 10h; Heating; Stage #2: acetic anhydride for 8h; Heating; Further stages.; | 89% |
| (i) aq. HCl, aq. AcOH, (ii) /BRN= 385737/; Multistep reaction; | |
| With hydrogenchloride 1.) AcOH, 90-95 deg C, 13 h, 2.) AcOH, 90 deg C, 10 h.; Yield given. Multistep reaction; | |
| Stage #1: 3-acetyl-3-chlorodihydrofuran-2(3H)-one With hydrogenchloride; acetic acid Reflux; Stage #2: acetic anhydride Reflux; | |
| Stage #1: 3-acetyl-3-chlorodihydrofuran-2(3H)-one With hydrogenchloride; acetic acid In water Stage #2: acetic anhydride In water |
| Conditions | Yield |
|---|---|
| With sodium acetate |
- 857619-39-7
2-(2-acetoxy-ethyl)-2-chloro-acetoacetic acid ethyl ester
- 64-19-7
acetic acid
- 13051-49-5
5-Acetoxy-3-chloropentan-2-one
| Conditions | Yield |
|---|---|
| With sulfuric acid; acetic acid |
| Conditions | Yield |
|---|---|
| With pyridine at 0℃; |
- 5185-97-7
4-oxopentyl acetate
- 13051-49-5
5-Acetoxy-3-chloropentan-2-one
| Conditions | Yield |
|---|---|
| With chlorine | |
| With sulfuryl dichloride at 0℃; |
- 13051-49-5
5-Acetoxy-3-chloropentan-2-one
| Conditions | Yield |
|---|---|
| With hydrogenchloride; acetic acid at 70 - 100℃; Behandeln der Reaktionsmischung mit Acetanhydrid bei 90-95gradC; |
- 13051-49-5
5-Acetoxy-3-chloropentan-2-one
| Conditions | Yield |
|---|---|
| With chloroform; chlorine | |
| With sulfuryl dichloride at 0℃; |
- 517-23-7
3-acetyl-2-oxo-4,5-dihydrofuran
- 13051-49-5
5-Acetoxy-3-chloropentan-2-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 89 percent / SO2Cl2 2: HCl / acetic acid / Heating View Scheme | |
| Multi-step reaction with 3 steps 1: sulfuryl dichloride / 25 h / -10 - 20 °C / Inert atmosphere 2: hydrogenchloride; water; acetic acid / 18 h / Reflux 3: hydrogenchloride; acetic acid / water / 78 h / 20 - 120 °C View Scheme |
3-Chloro-3-acetopropyl acetate Specification
The 2-Pentanone,5-(acetyloxy)-3-chloro-, with the CAS registry number 13051-49-5, is also known as 2-Chloro-3-oxopentyl acetate. Its EINECS number is 235-930-8. This chemical's molecular formula is C7H11ClO3 and molecular weight is 178.61. What's more, its systematic name is 3-Chloro-4-oxopentyl acetate.
Physical properties of 2-Pentanone,5-(acetyloxy)-3-chloro- are: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.97; (4)ACD/LogD (pH 7.4): 0.97; (5)ACD/BCF (pH 5.5): 3.21; (6)ACD/BCF (pH 7.4): 3.21; (7)ACD/KOC (pH 5.5): 80.13; (8)ACD/KOC (pH 7.4): 80.13; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.438; (14)Molar Refractivity: 41.09 cm3; (15)Molar Volume: 156.4 cm3; (16)Polarizability: 16.28×10-24 cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 1.141 g/cm3; (19)Flash Point: 94.5 °C; (20)Enthalpy of Vaporization: 46.99 kJ/mol; (21)Boiling Point: 233.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0565 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C(CCOC(=O)C)Cl
(2)InChI: InChI=1S/C7H11ClO3/c1-5(9)7(8)3-4-11-6(2)10/h7H,3-4H2,1-2H3
(3)InChIKey: LQKQGYIKTRJVJF-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 2049mg/kg (2049mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT | Toxicology of New Industrial Chemical Substances. English translation of TPKVAL. Vol. 13, Pg. 110, 1973. |
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