3-Chloro-3-acetopropyl acetate supplier

Name
2-chloro-3-oxopentyl acetate
EINECS 235-930-8
CAS No. 13051-49-5
Article Data22
CAS DataBase
Density 1.141 g/cm³
Solubility
Melting Point
Formula C₇H₁₁ClO₃
Boiling Point 233.2 °C at 760 mmHg
Molecular Weight 178.616
Flash Point 94.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 43.37000
LogP 1.13600

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

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

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

: 13045-13-1
3-chloro-3-acetylpropanol

: 108-24-7
acetic anhydride

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 58371-98-5
3, 5-dichloro-2-pentanone

: 64-19-7
acetic acid

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

Conditions

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

Conditions	Yield
With sulfuric acid; acetic acid

: 13045-13-1
3-chloro-3-acetylpropanol

: 75-36-5
acetyl chloride

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

Conditions

Conditions	Yield
With pyridine at 0℃;

: 5185-97-7
4-oxopentyl acetate

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

Conditions

Conditions	Yield
With chlorine
With sulfuryl dichloride at 0℃;

α-chloro-α-acetyl-γ-butyrolactone: α-chloro-α-acetyl-γ-butyrolactone

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

Conditions

Conditions	Yield
With hydrogenchloride; acetic acid at 70 - 100℃; Behandeln der Reaktionsmischung mit Acetanhydrid bei 90-95gradC;

5-acetoxy-pentanone-(2): 5-acetoxy-pentanone-(2)

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

Conditions

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

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

: 2986-00-7
3-acetyl-3-chlorodihydrofuran-2(3H)-one

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: HCl / acetic acid / Heating View Scheme
Multi-step reaction with 2 steps 1: water; hydrochloric acid 2: sodium acetate View Scheme

: 4-acetoxy-2-acetyl-2-chlorobutyric acid methyl ester

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

Conditions

Conditions	Yield
With sulfuric acid Reflux;

: 62-55-5
thioacetamide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 866561-40-2
acetic acid 2-(2,4-dimethylthiazol-5-yl)-ethyl ester

Conditions

Conditions	Yield
at 110 - 120℃; for 0.5h;	100%
at 110 - 120℃; for 0.5h;	100%
at 110 - 120℃; for 0.5h;	100%

: 113899-66-4
<13C>thiourea

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 134486-82-1
5-(β-acetoxyethyl)-2-amino-4-methyl<2-13C>thiazole hydrochloride

Conditions

Conditions	Yield
In ethanol for 3h; Heating;	95%

: 811-51-8
sodium thioethylate

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 181588-85-2
5-acetoxy-3-ethylsulfanylpentan-2-one

Conditions

Conditions	Yield
In tetrahydrofuran at 0℃; for 2h;	94%

: 115-08-2
thiocarboxamide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 656-53-1
acetic acid 2-(4-methyl-thiazol-5-yl)-ethyl ester

Conditions

Conditions	Yield
With 3-butyl-1-methylimidazolium acetate In ethyl acetate at 40℃; for 5h; Molecular sieve;	84.6%

: 134469-07-1
Benzimidazol-2-thiol

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 119867-64-0
2,3-dihydro-3-hydroxy-3-methylthiazolo<3,2-a>benzimidazole-2-ethanol

Conditions

Conditions	Yield
With potassium hydroxide In methanol at 25 - 30℃; for 24h;	74%

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 55289-66-2
3-Mercapto-4-oxopentyl Acetate

Conditions

Conditions	Yield
With potassium hydrosulfide In methanol for 1h; Ambient temperature;	73.5%
With sodium hydrogen sulfide In methanol at 0 - 20℃; for 2h; Inert atmosphere;	64%
With sodium hydrogensulfide In toluene at 10 - 20℃; for 1h;

: 513-74-6
ammonium dithiocarbamate

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 14066-76-3
4-methyl-5-(β-acetoxyethyl)-2-thiazolinethione

Conditions

Conditions	Yield
In methanol for 24h;	71%
With water
With ethanol

: 630-10-4
selenourea

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 84755-51-1
5-(acetoxyethyl)-2-amino-4-methylselenazole

Conditions

Conditions	Yield
In ethanol for 0.25h; Heating;	68%

: 75-15-0
carbon disulfide

: 60-32-2
6-aminohexanoic acid

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 5-(2-acetoxyethyl)-3-(5-carboxypentyl)-4-methylthiazole-2(3H)-thione

Conditions

Conditions	Yield
With potassium hydroxide In methanol at 0℃; for 1h;	67%

...Expand

: 124-42-5
acetamidine hydrochloride

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 4-(2-cloroetil)-2,5-dimetilimidazolo cloridrato

Conditions

Conditions	Yield
With ammonia In ethanol 1.) room temp., 6 h, 2.) 40 deg C, 4 days;	65%

: 6313-33-3
formamidine hydrochloride

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 69435-38-7
4-(2-chloroethyl)-5-methyl-1H-imidazole hydrochloride

Conditions

Conditions	Yield
With ammonia In ethanol 1.) room temp., 6 h, 2.) 40 deg C, 4 days;	60%

: 2227-79-4
benzenecarbothioamide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 31784-97-1
2-(4-methyl-2-phenylthiazol-5-yl)ethan-1-ol

Conditions

Conditions	Yield
Stage #1: benzenecarbothioamide; 5-Acetoxy-3-chloropentan-2-one In tetrahydrofuran at 80℃; for 24h; Stage #2: With hydrogenchloride In water at 90℃; for 1h;	45%

: 105-56-6
ethyl 2-cyanoacetate

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 334687-31-9
Ethyl 6-acetoxy-2-cyano-3-methyl-4-chlorohex-2-enoate

Conditions

Conditions	Yield
With 3 A molecular sieve; ammonium acetate; acetic acid In toluene for 6h; Heating;	43%
With ammonium acetate In toluene

: 1749-72-0
5-aminomethyl-2-methyl-3H-pyrimidin-4-one

: 463-58-1
carbon oxide sulfide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: (2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-carbothioamidoic acid S-(3-acetoxy-1-acetyl-propyl ester)

Conditions

Conditions	Yield
With sodium hydroxide

...Expand

: 98135-63-8
N-(4-amino-pyrimidin-5-ylmethyl)-thioformamide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 7770-93-6
3-(4-amino-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazolium; chloride

Conditions

Conditions	Yield
With formic acid anschliessendes Erwaermen mit wss. HCl;

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13110-18-4
5-acetoxy-3-bromo-pentan-2-one

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; dipicrolonate

Conditions

Conditions	Yield
With acetic acid

...Expand

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13110-18-4
5-acetoxy-3-bromo-pentan-2-one

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 123496-78-6
5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; bromide

Conditions

Conditions	Yield
With acetic acid

...Expand

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13110-18-4
5-acetoxy-3-bromo-pentan-2-one

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 614-05-1
oxythiamine chloride hydrochloride

Conditions

Conditions	Yield
With acetic acid

...Expand

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13110-18-4
5-acetoxy-3-bromo-pentan-2-one

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; bis phosphate

Conditions

Conditions	Yield
With acetic acid

...Expand

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13110-18-4
5-acetoxy-3-bromo-pentan-2-one

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 117026-52-5
5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; bis-(4-phenylazo-benzenesulfonate )

Conditions

Conditions	Yield
With acetic acid

...Expand

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13110-18-4
5-acetoxy-3-bromo-pentan-2-one

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; dipicrate

Conditions

Conditions	Yield
With acetic acid

...Expand

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13110-18-4
5-acetoxy-3-bromo-pentan-2-one

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 123965-06-0
5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; [4-(4-dimethylamino-phenylazo)-benzenesulfonate ]

Conditions

Conditions	Yield
With acetic acid

...Expand

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; dipicrolonate

Conditions

Conditions	Yield
With formic acid

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 123496-78-6
5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; bromide

Conditions

Conditions	Yield
With formic acid

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 614-05-1
oxythiamine chloride hydrochloride

Conditions

Conditions	Yield
With formic acid

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; bis phosphate

Conditions

Conditions	Yield
With formic acid

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 117026-52-5
5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; bis-(4-phenylazo-benzenesulfonate )

Conditions

Conditions	Yield
With formic acid

: 720710-56-5
N-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thioformamide

: 13051-49-5
5-Acetoxy-3-chloropentan-2-one

: 5-(2-hydroxy-ethyl)-4-methyl-3-(2-methyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-thiazolium; dipicrate

Conditions

Conditions	Yield
With formic acid

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^-24cm³; (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.

Product Name

2-chloro-3-oxopentyl acetate

Synthetic route

3-Chloro-3-acetopropyl acetate Specification

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