CAS No.1070-65-1,ETHYL 8-CHLORO-6-HYDROXYOCTANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1070-65-1
Name:	ETHYL 8-CHLORO-6-HYDROXYOCTANATE

Formula:	C₁₀H₁₉ClO₃
Molecular Weight:	222.712
Synonyms:	6-Hydroxy-8-chlorocaprylate;6-Hydroxy-8-chlorooctanoic acid ethyl ester;Ethyl 8-chloro-6-hydroxyoctanoate;
Density:	1.079 g/cm³
Melting Point:	136 °C
Boiling Point:	311.2 °C at 760 mmHg
Flash Point:	142 °C
Hazard Symbols:	Xi
Risk Codes:	R36/37/38
PSA:	46.53000
LogP:	2.09970

Synthetic route

: 626-86-8
adipinic acid monoethyl ester

: 1070-65-1
6-hydroxy-8-chlorooctanoic acid ethyl ester

Conditions

Conditions	Yield
With thionyl chloride; 1,1,2,2-tetrachloroethane anschliessendes Behandeln mit Aethylen und Aluminiumchlorid und Behandeln der nach dem Versetzen mit wss.Salzsaeure erhaltenen nicht-waessrigen Phase des Reaktionsgemisches mit Natriumboranat in Aethanol;

: ethyl 6-oxo-8-chlorooctanoate

: 1070-65-1
6-hydroxy-8-chlorooctanoic acid ethyl ester

Conditions

Conditions	Yield
With sodium tetrahydroborate; tetrabutylammomium bromide; ammonia In 1,2-dichloro-ethane at 10 - 30℃; for 2h; Large scale;	95 kg

: 1070-65-1
6-hydroxy-8-chlorooctanoic acid ethyl ester

: 1070-64-0
6,8-dichlorooctanoic acid ethyl ester

Conditions

Conditions	Yield
With phosgene; N,N'-dimethylbenzylamine In 1,2-dichloro-ethane at 10 - 75℃; for 2.5h; Concentration; Solvent; Reagent/catalyst; Temperature;	96.69%
With pyridine; thionyl chloride; benzene
With thionyl chloride In toluene at 100℃; for 5h; Reagent/catalyst; Solvent; Cooling with ice; Large scale;	480 kg

: 1070-65-1
6-hydroxy-8-chlorooctanoic acid ethyl ester

: 90435-60-2
(+)-8-chloro-6-hydroxy-octanoic acid

Conditions

Conditions	Yield
With lithium hydroxide In ethanol Ambient temperature; Yield given;

: 1070-65-1
6-hydroxy-8-chlorooctanoic acid ethyl ester

: 120476-67-7
N-(3-chloropropyl)-8-chloro-6-hydroxyoctylamine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: LiOH*H2O / aq. ethanol / Ambient temperature 2: 89 percent / N-methylmorpholine, 1-N-hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 96 h / Ambient temperature 3: 75.4 percent / B2H6 / tetrahydrofuran / Ambient temperature View Scheme

: 1070-65-1
6-hydroxy-8-chlorooctanoic acid ethyl ester

: 120476-66-6
N-(3-chloropropyl)-8-chloro-6-hydroxyoctanamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: LiOH*H2O / aq. ethanol / Ambient temperature 2: 89 percent / N-methylmorpholine, 1-N-hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 96 h / Ambient temperature View Scheme

: 1070-65-1
6-hydroxy-8-chlorooctanoic acid ethyl ester

: 120476-68-8
N-(tert-butyloxycarbonyl)-N-(3-chloropropyl)-8-chloro-6-hydroxyoctylamine

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: LiOH*H2O / aq. ethanol / Ambient temperature 2: 89 percent / N-methylmorpholine, 1-N-hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 96 h / Ambient temperature 3: 75.4 percent / B2H6 / tetrahydrofuran / Ambient temperature 4: 77 percent / NaHCO3, NaCl / CHCl3; H2O / 2 h / Heating View Scheme

: 1070-65-1
6-hydroxy-8-chlorooctanoic acid ethyl ester

: 120476-75-7
(8-Chloro-6-hydroxy-octyl)-(3-chloro-propyl)-carbamic acid benzyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: LiOH*H2O / aq. ethanol / Ambient temperature 2: 89 percent / N-methylmorpholine, 1-N-hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 96 h / Ambient temperature 3: 75.4 percent / B2H6 / tetrahydrofuran / Ambient temperature 4: 84 percent / 1M KOH / diethyl ether / Ambient temperature View Scheme

: 1070-65-1
6-hydroxy-8-chlorooctanoic acid ethyl ester

: 120476-69-9
N-(tert-butyloxycarbonyl)-N-(3-azidopropyl)-8-azido-6-hydroxyoctylamine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: LiOH*H2O / aq. ethanol / Ambient temperature 2: 89 percent / N-methylmorpholine, 1-N-hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 96 h / Ambient temperature 3: 75.4 percent / B2H6 / tetrahydrofuran / Ambient temperature 4: 77 percent / NaHCO3, NaCl / CHCl3; H2O / 2 h / Heating 5: 93 percent / LiN3, LiI / dimethylformamide / 30 h / 60 °C View Scheme

Yield

Multi-step reaction with 5 steps
1: LiOH*H2O / aq. ethanol / Ambient temperature
2: 89 percent / N-methylmorpholine, 1-N-hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 96 h / Ambient temperature
3: 75.4 percent / B2H6 / tetrahydrofuran / Ambient temperature
4: 77 percent / NaHCO3, NaCl / CHCl3; H2O / 2 h / Heating
5: 93 percent / LiN3, LiI / dimethylformamide / 30 h / 60 °C
View Scheme

: 1070-65-1
6-hydroxy-8-chlorooctanoic acid ethyl ester

: 120476-76-8
(8-Chloro-6-hydroxy-octyl)-(3-chloro-propyl)-carbamic acid 4-nitro-benzyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: LiOH*H2O / aq. ethanol / Ambient temperature 2: 89 percent / N-methylmorpholine, 1-N-hydroxybenzotriazole, dicyclohexylcarbodiimide / dimethylformamide / 96 h / Ambient temperature 3: 75.4 percent / B2H6 / tetrahydrofuran / Ambient temperature 4: 70 percent / 1M KOH / diethyl ether / Ambient temperature View Scheme

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Specification

The Octanoic acid,8-chloro-6-hydroxy-, ethyl ester, with the CAS registry number 1070-65-1, is also known as 6-Hydroxy-8-chlorooctanoic acid ethyl ester. This chemical's molecular formula is C₁₀H₁₉ClO₃ and molecular weight is 222.71. What's more, its systematic name is Ethyl 8-chloro-6-hydroxyoctanoate and it belongs to the product categories of Pharmaceutical Intermediates; Organic acids.

Physical properties of Octanoic acid,8-chloro-6-hydroxy-, ethyl ester are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 1.86; (5)ACD/BCF (pH 5.5): 15.35; (6)ACD/BCF (pH 7.4): 15.35; (7)ACD/KOC (pH 5.5): 245.79; (8)ACD/KOC (pH 7.4): 245.79; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 56.49 cm³; (15)Molar Volume: 206.3 cm³; (16)Polarizability: 22.39×10^-24cm³; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.079 g/cm³; (19)Flash Point: 142 °C; (20)Enthalpy of Vaporization: 64.02 kJ/mol; (21)Boiling Point: 311.2 °C at 760 mmHg; (22)Vapour Pressure: 5.08E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)CCCCC(CCCl)O
(2)InChI: InChI=1S/C10H19ClO3/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9,12H,2-8H2,1H3
(3)InChIKey: YSFJHUHDLIFMPB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mammal (species unspecified)	LD50	oral	2500 mg/kg (2500 mg/kg)	BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 21(10), Pg. 39, 1977.