Allyl hexanoate supplier | CasNO.123-68-2

Name
Allyl hexanoate
EINECS 204-642-4
CAS No. 123-68-2
Article Data14
CAS DataBase
Density 0.889 g/cm³
Solubility practically insoluble in water
Melting Point -57.45°C (estimate)
Formula C₉H₁₆O₂
Boiling Point 186 °C at 760 mmHg
Molecular Weight 156.225
Flash Point 66.1 °C
Transport Information UN 2810 6.1/PG 3
Appearance clear, colorless liquid.
Safety 36/37-45-61
Risk Codes 22-24-51/53
Molecular Structure
Hazard Symbols T,N
Synonyms Hexanoicacid, 2-propenyl ester (9CI);Hexanoic acid, allyl ester (6CI,7CI,8CI);Allylalcohol, hexanoate (6CI);2-Propenyl hexanoate;Allyl caproate;Allylcapronate;NSC 20962;
PSA 26.30000
LogP 2.29590

Synthetic route

: 106-95-6
allyl bromide

: 142-62-1
hexanoic acid

: 123-68-2
allyl hexanoate

Conditions

Conditions	Yield
With cesium fluoride In acetonitrile for 2h; Heating;	93%
With benzyltrimethylammonium chloride for 0.05h; Irradiation;	52%

: 107-18-6
allyl alcohol

: 142-62-1
hexanoic acid

: 123-68-2
allyl hexanoate

Conditions

Conditions	Yield
With silica gel-immobilized perchloric acid at 80℃; for 8h; Fischer esterification; Inert atmosphere; Neat (no solvent);	92%
With sulfuric acid
With naphthalene-2-sulfonate; benzene

: 10051-44-2
sodium caproate

: 106-95-6
allyl bromide

: 123-68-2
allyl hexanoate

Conditions

Conditions	Yield
With polyethylene glycol 400 at 65 - 70℃; for 4h;	88%

: 108233-81-4
diallyl butylmalonate

A: 123-68-2
allyl hexanoate

B: 108233-82-5
allyl 2-allylhexenoate

Conditions

Conditions	Yield
With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; triphenylphosphine In 1,4-dioxane at 100℃; for 5h;	A 2% B 76%

: 14593-43-2
benzyl allyl ether

: 142-61-0
Hexanoyl chloride

: 123-68-2
allyl hexanoate

Conditions

Conditions	Yield
With iron In 1,2-dichloro-ethane at 70℃; for 4h; Schlenk technique; Inert atmosphere; regioselective reaction;	72%

: 18146-00-4
allyloxytrimethylsilane

: 142-61-0
Hexanoyl chloride

: 123-68-2
allyl hexanoate

Conditions

Conditions	Yield
With molybdenum(V) chloride In dichloromethane at 80℃; for 3h;	58%
With molybdenum(V) chloride In 1,2-dichloro-ethane at 80℃; for 3h;	58%

: 88606-65-9
1,3-dichlorpropan-2-ol hexanoate

: 78-93-3
butanone

: 123-68-2
allyl hexanoate

Conditions

Conditions	Yield
With sodium iodide at 115℃; for 48h; Finkelstein rearrangement-elimination;	54%

: 556-56-9
allyl iodid

silver salt of/the/ n-caproic acid: silver salt of/the/ n-caproic acid

: 123-68-2
allyl hexanoate

zinc hexanoate: zinc hexanoate

diallyl phthalate: diallyl phthalate

: 123-68-2
allyl hexanoate

: 133-08-4
diethyl butylmalonate

3-benzyloxy-hydrazobenzene: 3-benzyloxy-hydrazobenzene

: 123-68-2
allyl hexanoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NaH / 24 h / Heating 2: 2 percent / tris(dibenzylideneacetone)dipalladium(chloroform) (Pd2(dba)3*CHCl3), PPh3 / dioxane / 5 h / 100 °C View Scheme

: 123-68-2
allyl hexanoate

: 694-53-1
phenylsilane

: phenylsilanetriyl trihexanoate

Conditions

Conditions	Yield
With [N,N'-(1,2-dimethyl-1,2-ethanediylidene)bis[3-(diphenylphosphino)-1-propanamine]]Ni In benzene-d6 at 25℃; for 3h; Catalytic behavior; Inert atmosphere; Glovebox; Sealed tube;	93.9%

: 2031-62-1
diethoxymethylane

: 123-68-2
allyl hexanoate

: 3-(diethoxy(methyl)silyl)propyl hexanoate

Conditions

Conditions	Yield
With graphene nanoplates-supported platinum nanoparticles In neat (no solvent) at 80℃; for 2h; Catalytic behavior;	86%

: 123-68-2
allyl hexanoate

: 142-62-1
hexanoic acid

Conditions

Conditions	Yield
Stage #1: allyl hexanoate With sodium tetrahydroborate In dimethyl sulfoxide at 20℃; Stage #2: With hydrogenchloride; water In dimethyl sulfoxide for 0.5h; chemoselective reaction;	82%
With iodine; dimethyl sulfoxide for 0.333333h; Heating;	69%

: 998-30-1
Triethoxysilane

: 123-68-2
allyl hexanoate

: 3-(triethoxysilyl)propyl hexanoate

Conditions

Conditions	Yield
With graphene nanoplates-supported platinum nanoparticles In neat (no solvent) at 80℃; for 2h; Catalytic behavior;	81%

: 123-68-2
allyl hexanoate

: 17526-74-8
2-oxiranylmethyl hexanoate

Conditions

Conditions	Yield
With 2-Picolinic acid; manganese(II) triflate In acetonitrile at 0℃; for 0.0833333h; Reagent/catalyst;	76%

: 617-86-7
triethylsilane

: 123-68-2
allyl hexanoate

: 3-(triethylsilyl)propyl hexanoate

Conditions

Conditions	Yield
With graphene nanoplates-supported platinum nanoparticles In neat (no solvent) at 80℃; for 2h; Catalytic behavior;	59%

: 1873-88-7
1,1,1,3,5,5,5-heptamethyltrisiloxan

: 123-68-2
allyl hexanoate

: 3-(1,1,1,3,5,5,5-heptamethyltrisiloxan-3-yl)propyl hexanoate

Conditions

Conditions	Yield
With graphene nanoplates-supported platinum nanoparticles In neat (no solvent) at 80℃; for 2h; Catalytic behavior;	54%

: 4406-72-8
2-phenyl[1,3,2]dioxaborolane

: 123-68-2
allyl hexanoate

: 78761-41-8
cinnamyl hexanoate

Conditions

Conditions	Yield
With oxygen; copper(II) bis(trifluoromethanesulfonate) In N,N-dimethyl acetamide at 40℃; under 760.051 Torr; for 72h; Heck Reaction; regioselective reaction;	47%

: 123-68-2
allyl hexanoate

: 4397-13-1
2-hydroxymethyl-4,6-dimethylphenol

: 2-Hydroxymethyl-6,8-dimethyl-chroman

Conditions

Conditions	Yield
at 220℃; Hydrolysis;

: 123-68-2
allyl hexanoate

: 6308-04-9
hexanoic acid-(2,3-dibromo-propyl ester)

Conditions

Conditions	Yield
With tetrachloromethane; bromine

: 123-68-2
allyl hexanoate

: 88606-61-5
hexanoic acid-(2,3-dichloro-propyl ester)

Conditions

Conditions	Yield
With tetrachloromethane; chlorine

: 123-68-2
allyl hexanoate

: 4397-13-1
2-hydroxymethyl-4,6-dimethylphenol

6.8-dimethyl-2(or 3(?))-hydroxymethyl-chroman: 6.8-dimethyl-2(or 3(?))-hydroxymethyl-chroman

Conditions

Conditions	Yield
at 220℃; anschliessende Hydrolyse;

: 123-68-2
allyl hexanoate

A: 123-38-6
propionaldehyde

B: 142-62-1
hexanoic acid

Conditions

Conditions	Yield
With dichloro bis(acetonitrile) palladium(II); cyclopentadienylruthenium(II) trisacetonitrile hexafluorophosphate; diethylene glycol dimethyl ether; 1,6-bis(diphenylphosphino)hexane; water In 1,2-dimethoxyethane; dichloromethane at 20 - 85℃; for 0.833333h; Inert atmosphere;	A 90 %Chromat. B > 99 %Chromat.

: 123-68-2
allyl hexanoate

: 150-78-7
1,4-dimethoxybezene

A: 1578259-07-0
(E)-3-(2,5-dimethoxyphenyl)allyl hexanoate

B: 1578259-08-1
(Z)-3-(2,5-dimethoxyphenyl)allyl hexanoate

Conditions

Conditions	Yield
With iron(II) phthalocyanine; oxygen; palladium diacetate; acetic acid; p-benzoquinone at 90℃; for 24h; Heck Reaction; Schlenk technique; Green chemistry; Overall yield = 35 %; Overall yield = 31 mg;	A n/a B n/a

...Expand

: 2031-62-1
diethoxymethylane

: 123-68-2
allyl hexanoate

A: 3-(diethoxy(methyl)silyl)propyl hexanoate

B: C14H30O4Si

Conditions

Conditions	Yield
With C37H63N2O4PtSi2 In neat (no solvent) at 60℃; for 1h; Overall yield = 86 %;

...Expand

: 998-30-1
Triethoxysilane

: 123-68-2
allyl hexanoate

A: 3-(triethoxysilyl)propyl hexanoate

B: C15H32O5Si

Conditions

Conditions	Yield
With C39H67N2O6PtSi2 In neat (no solvent) at 60℃; for 1h; Overall yield = 86 %;

...Expand

: 123-68-2
allyl hexanoate

: 830-13-7
cyclododecanone

: C21H38O3

Conditions

Conditions	Yield
With oxygen; manganese (II) acetate tetrahydrate; hexanoic acid at 110℃; under 3040.2 Torr; for 4h; Catalytic behavior; Reagent/catalyst; Temperature; Sealed tube;	55 %Chromat.

Allyl hexanoate Chemical Properties

Product Name: Allyl hexanoate (CAS NO.123-68-2)

Molecular Formula: C₉H₁₆O₂
Molecular Weight: 156.22g/mol
Mol File: 123-68-2.mol
EINECS: 204-642-4
Boiling point: 186 °C at 760 mmHg
Flash Point: 66.1 °C
Density: 0.889 g/cm³
Refractive index: n20/D 1.424(lit.)
Index of Refraction: 1.428
Molar Refractivity: 45.24 cm³
Molar Volume: 175.6 cm³
Surface Tension: 27.9 dyne/cm
Enthalpy of Vaporization: 42.22 kJ/mol
Vapour Pressure: 0.678 mmHg at 25°C
XLogP3-AA: 2.7
H-Bond Donor: 0
H-Bond Acceptor: 2
Structure Descriptors of Allyl hexanoate (CAS NO.123-68-2):
IUPAC Name: prop-2-enyl hexanoate
Canonical SMILES: CCCCCC(=O)OCC=C
InChI: InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
InChIKey: RCSBILYQLVXLJG-UHFFFAOYSA-N
Product Categories: lactone flavors

Allyl hexanoate Toxicity Data With Reference

1.	skn-hmn 20 mg/48H MLD	FCTXAV Food and Cosmetics Toxicology. 11 (1973),1079.
2.	mrc-bcs 18 μg/disc	OEKSDJ Osaka-furitsu Koshu Eisei Kenkyusho Kenkyu Hokoku, Shokuhin Eisei Hen. 9 (1978),177.
3.	orl-rat LD50:218 mg/kg	FCTXAV Food and Cosmetics Toxicology. 2 (1964),327.
4.	skn-rbt LD50:300 mg/kg	FCTXAV Food and Cosmetics Toxicology. 11 (1973),477.
5.	orl-gpg LD50:280 mg/kg	FCTXAV Food and Cosmetics Toxicology. 2 (1964),327.

Allyl hexanoate Consensus Reports

Reported in EPA TSCA Inventory.

Allyl hexanoate Safety Profile

Poison by ingestion and skin contact. Mutation data reported. An irritant to human skin. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALLYL COMPOUNDS and ESTERS.
Hazard Codes : T Toxic ,N (Toxic ;Dangerous for the environment)
Risk Statements :
R22-24-51/53 (Harmful if swallowed;Toxic in contact with skin;Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment)
Safety Statements :
S36/37-45-61 (Wear suitable protective clothing and gloves ;In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);Avoid release to the environment. Refer to special instructions safety data sheet)
RIDADR :UN 2810 6.1/PG 3
WGK Germany : 2

Allyl hexanoate Specification

Allyl hexanoate , its CAS NO. is 123-68-2, the synonyms are Allylester kyseliny kapronove ; Hexanoic acid, 2-propenyl ester ; Hexanoic acid, allyl ester .

Product Name

Allyl hexanoate

Synthetic route

Allyl hexanoate Chemical Properties

Allyl hexanoate Toxicity Data With Reference

Allyl hexanoate Consensus Reports

Allyl hexanoate Safety Profile

Allyl hexanoate Specification

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