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Name |
Allyl hexanoate |
EINECS | 204-642-4 |
CAS No. | 123-68-2 | Density | 0.889 g/cm3 |
PSA | 26.30000 | LogP | 2.29590 |
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; |
Article Data | 14 |
Conditions | Yield |
---|---|
With cesium fluoride In acetonitrile for 2h; Heating; | 93% |
With benzyltrimethylammonium chloride for 0.05h; Irradiation; | 52% |
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 |
Conditions | Yield |
---|---|
With polyethylene glycol 400 at 65 - 70℃; for 4h; | 88% |
Conditions | Yield |
---|---|
With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; triphenylphosphine In 1,4-dioxane at 100℃; for 5h; | A 2% B 76% |
Conditions | Yield |
---|---|
With iron In 1,2-dichloro-ethane at 70℃; for 4h; Schlenk technique; Inert atmosphere; regioselective reaction; | 72% |
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% |
Conditions | Yield |
---|---|
With sodium iodide at 115℃; for 48h; Finkelstein rearrangement-elimination; | 54% |
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 |
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
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. |
Reported in EPA TSCA Inventory.
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,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 , its CAS NO. is 123-68-2, the synonyms are Allylester kyseliny kapronove ; Hexanoic acid, 2-propenyl ester ; Hexanoic acid, allyl ester .