CAS No.13051-49-5,2-chloro-3-oxopentyl acetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13051-49-5
Name:	2-chloro-3-oxopentyl acetate
Article Data:	22

Formula:	C₇H₁₁ClO₃
Molecular Weight:	178.616
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;
EINECS:	235-930-8
Density:	1.141 g/cm³
Boiling Point:	233.2 °C at 760 mmHg
Flash Point:	94.5 °C
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

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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.