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123-68-2

Basic Information
CAS No.: 123-68-2
Name: Allyl hexanoate
Article Data: 14
Cas Database
Molecular Structure:
Molecular Structure of 123-68-2 (Allyl hexanoate)
Formula: C9H16O2
Molecular Weight: 156.225
Synonyms: Hexanoicacid, 2-propenyl ester (9CI);Hexanoic acid, allyl ester (6CI,7CI,8CI);Allylalcohol, hexanoate (6CI);2-Propenyl hexanoate;Allyl caproate;Allylcapronate;NSC 20962;
EINECS: 204-642-4
Density: 0.889 g/cm3
Melting Point: -57.45°C (estimate)
Boiling Point: 186 °C at 760 mmHg
Flash Point: 66.1 °C
Solubility: practically insoluble in water
Appearance: clear, colorless liquid.
Hazard Symbols: ToxicT,DangerousN
Risk Codes: 22-24-51/53
Safety: 36/37-45-61
Transport Information: UN 2810 6.1/PG 3
PSA: 26.30000
LogP: 2.29590
Synthetic route
106-95-6

allyl bromide

142-62-1

hexanoic acid

123-68-2

allyl hexanoate

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
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Chemistry

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

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.

Consensus Reports

Reported in EPA TSCA Inventory.

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 : TToxic,NDangerous (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

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 .

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