CAS No.111-64-8,Octanoyl chloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	111-64-8
Name:	Octanoyl chloride
Article Data:	18
Cas Database

Formula:	C₈H₁₅ClO
Molecular Weight:	162.66
Synonyms:	1-Octanoicacid chloride;Caprylic acid chloride;Capryloyl chloride;Caprylyl chloride;Octanoic acid chloride;n-Octanoyl chloride;BRN 0635917;CCRIS 5990;
EINECS:	203-891-6
Density:	0.961 g/cm³
Melting Point:	-63 °C
Boiling Point:	195.2 °C at 760 mmHg
Flash Point:	79.9 °C
Solubility:	Soluble in ether
Appearance:	Clear liquid
Hazard Symbols:	C
Risk Codes:	34-22
Safety:	26-36/37/39-45-25
Transport Information:	UN 3265 8/PG 2
PSA:	17.07000
LogP:	3.11230

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Synthetic route

: 124-07-2
Octanoic acid

: 111-64-8
n-octanoic acid chloride

Conditions

Conditions	Yield
With thionyl chloride for 10h; Reflux;	95.6%
With phosgene; propionyl chloride at 50℃; for 12h; Reagent/catalyst; Temperature;	93.2%
With 1,2,3-Benzotriazole; thionyl chloride In dichloromethane at 20℃; Substitution;	92%

: 50966-31-9
1,1-dichloroethyl ethyl ether

: 124-07-2
Octanoic acid

: 111-64-8
n-octanoic acid chloride

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caprylic hydrazide

: 111-64-8
n-octanoic acid chloride

Conditions

Conditions	Yield
With thionyl chloride In chloroform Heating;

: 79-37-8
oxalyl dichloride

n-caprylic acid: n-caprylic acid

: 111-64-8
n-octanoic acid chloride

: 79-37-8
oxalyl dichloride

: 124-07-2
Octanoic acid

: 111-64-8
n-octanoic acid chloride

Conditions

Conditions	Yield
With N,N-dimethyl-formamide In dichloromethane for 3h; Heating;
In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 2.33333h; Inert atmosphere;
In dichloromethane at 20℃; for 3h; Inert atmosphere;

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C3Cl2(C3H7)2

: 124-07-2
Octanoic acid

A: 877675-72-4
2,3-diisopropylcyclopropenone

B: 111-64-8
n-octanoic acid chloride

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 0.0833333h; Inert atmosphere;	A 70.7 mg B n/a

...Expand

: 1984-06-1
sodium caprylate

: 111-64-8
n-octanoic acid chloride

Conditions

Conditions	Yield
With thionyl chloride at 50℃; for 1.5h;

: 188290-36-0
thiophene

: 111-64-8
n-octanoic acid chloride

: 30711-41-2
1-(thiophen-2-yl)octan-1-one

Conditions

Conditions	Yield
With aluminium trichloride In benzene at 0 - 20℃; Acylation;	100%
With tin(IV) chloride; benzene
With carbon disulfide; aluminium trichloride

: 111-64-8
n-octanoic acid chloride

: 124-13-0
Octanal

Conditions

Conditions	Yield
With methanesulfonic acid; tributylphosphine; copper; zinc In acetonitrile for 1h; Product distribution; Ambient temperature; reactions of other acid chlorides; solvent-effect; effect of var. metals;	100%
With tri-n-butyl-tin hydride In 1-methyl-pyrrolidin-2-one at 20℃; Inert atmosphere;	96%
With pumice stone; platinum at 195℃; under 80 - 90 Torr; Hydrogenation;

: 104089-16-9
2-ethoxycarbonyethylzinc iodide

: 111-64-8
n-octanoic acid chloride

: 22769-72-8
4-Oxoundecansaeure-ethylester

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl acetamide; benzene at 60℃; for 0.5h; various co-solvents;	100%
tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl acetamide; benzene at 60℃; for 0.5h;	100%

Raw Materials

50966-31-9

124-07-2

79-37-8

Downstream Products

112-05-0

623-66-5

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Specification

The Octanoyl chloride with CAS registry number of 111-64-8 is also known as Caprylic acid chloride. The IUPAC name and product name are the same. It belongs to product categories of Acid Chlorides. Its EINECS registry number is 203-891-6. In addition, the formula is C₈H₁₅ClO and the molecular weight is 162.66. This chemical is a clear liquid ang should be sealed in ventilated, cool and dry place away from fire and heat.

Physical properties about Octanoyl chloride are: (1)ACD/LogP: 3.65; (2)ACD/LogD (pH 5.5): 3.65; (3)ACD/LogD (pH 7.4): 3.65; (4)ACD/BCF (pH 5.5): 347.1; (5)ACD/BCF (pH 7.4): 347.1; (6)ACD/KOC (pH 5.5): 2291.2; (7)ACD/KOC (pH 7.4): 2291.2; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.433; (11)Molar Refractivity: 43.99 cm³; (12)Molar Volume: 169 cm³; (13)Surface Tension: 29.4 dyne/cm; (14)Density: 0.961 g/cm³; (15)Flash Point: 79.9 °C; (16)Enthalpy of Vaporization: 43.14 kJ/mol; (17)Boiling Point: 195.2 °C at 760 mmHg; (18)Vapour Pressure: 0.426 mmHg at 25 °C.

Preparation of Octanoyl chloride: it is prepared by reaction of octanoic acid. The reaction needs reagents SOCl₂, benzotriazole and solvent CH₂Cl₂ at the temperature of 20 °C. The yield is about 92%.

Octanoyl chloride is prepared by reaction of octanoic acid.

Uses of Octanoyl chloride: it is used to produce 1-phenyl-octan-1-one by reaction with benzene. The reaction occurs with reagent SbF₅ intercalated in graphite at 80 °C for 6 hours. The yield is about 40%.

Octanoyl chloride is used to produce 1-phenyl-octan-1-one by reaction with benzene.

When you are using this chemical, please be cautious about it. As a chemical, it is harmful if swallowed and may cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection. Avoid contact with eyes. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCCCCCC(=O)Cl
2. InChI: InChI=1S/C8H15ClO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3
3. InChIKey: REEZZSHJLXOIHL-UHFFFAOYSA-N