Basic information
- Name:
Allyl hexanoate
- CAS No.:
123-68-2
- Molecular Structure:
- Formula:
- C9H16O2
- Molecular Weight:
- 156.25
- 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
- Boiling Point:
- 186 °C at 760 mmHg
- Flash Point:
- 66.1 °C
- Solubility:
- practically insoluble in water
- Appearance:
- clear, colorless liquid.
- Hazard Symbols:
T,
N- Risk Codes:
- 22-24-51/53
- Safety Description:
- 36/37-45-61 Details
- Transport Information:
- UN 2810 6.1/PG 3
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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 : 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
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 .
