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Allyl hexanoate

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Allyl hexanoate
Names
Preferred IUPAC name Prop-2-en-1-yl hexanoate
Other names Prop-2-enyl hexanoate
Allyl hexanoate
Allyl caproate
Allyl n-caproate
2-Propenyl n-hexanoate
Hexanoic acid 2-propenyl ester
Identifiers
CAS Number
3D model (JSmol)
ChemSpider
ECHA InfoCard 100.004.222 Edit this at Wikidata
EC Number
  • 204-642-4
PubChem CID
UNII
CompTox Dashboard (EPA)
InChI
  • InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3Key: RCSBILYQLVXLJG-UHFFFAOYSA-N
  • InChI=1/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3Key: RCSBILYQLVXLJG-UHFFFAOYAX
SMILES
  • CCCCCC(OCC=C)=O
  • O=C(OCC=C)CCCCC
Properties
Chemical formula C9H16O2
Molar mass 156.225 g·mol
Appearance Colorless to pale yellow clear liquid
Density 0.887 g/mL
0.884-0.892 g/mL
Boiling point 190 to 191 °C (374 to 376 °F; 463 to 464 K)
75-76 °C (15 mmHg)
Solubility in water Insoluble
Hazards
GHS labelling:
Pictograms GHS06: ToxicGHS07: Exclamation markGHS09: Environmental hazard
Signal word Danger
Hazard statements H301, H311, H315, H319, H331, H410, H411, H412
Precautionary statements P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P391, P403+P233, P405, P501
Flash point 66 °C (151 °F; 339 K)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). ☒N verify (what is  ?) Infobox references
Chemical compound

Allyl hexanoate is an organic compound with the formula C5H11CO2CH2CH=CH2. It is a colorless liquid, although commercial samples appear yellowish. It occurs naturally in pineapples.

Uses

Allyl hexanoate is employed principally in the formulation of pineapple flavors but it can also be used for peach and apricot essences and for apple blossom, peach blossom, and wisteria perfume compositions. It is an ingredient of some lipstick perfumes and cigarette tobacco. It also adds a sweet juicy note to citrus flavors.

References

  1. ^ Allyl hexanoate at The Good Scents Company
  2. ^ Allyl caproate at Sigma-Aldrich
  3. Johannes Panten and Horst Surburg "Flavors and Fragrances, 2. Aliphatic Compounds" in Ullmann's Encyclopedia of Industrial Chemistry, 2015, Wiley-VCH, Weinheim.doi:10.1002/14356007.t11_t01
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