Allyl-hexanoate: 0 Products found
Name
Allyl-hexanoate
EINECS
204-642-4
CAS No.
123-68-2
Density
0.889 g/cm3
Solubility
practically insoluble in water
Melting Point
Formula
C9H16O2
Boiling Point
186 °C at 760 mmHg
Molecular Weight
156.25
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
Synonyms
Hexanoicacid, 2-propenyl ester (9CI);Hexanoic acid, allyl ester (6CI,7CI,8CI);Allylalcohol, hexanoate (6CI);2-Propenyl hexanoate;Allyl caproate;Allylcapronate;NSC 20962;

History

Formaldehyde was first reported by the Russian chemist Aleksandr Butlerov (1828-1886), but it was conclusively identified by August Wilhelm von Hofmann.

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

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

Reported in EPA TSCA Inventory.

Safety

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

Others

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