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Script assisted update of identifiers from ChemSpider, CommonChemistry and FDA for the Chem/Drugbox validation project - Updated: InChI1->InChI StdInChI StdInChIKey.
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{{chembox
{{Chembox
| Verifiedfields = changed
| verifiedrevid =
| Watchedfields = changed
| ImageFile = Prop-2-enyl hexanoate.png
| verifiedrevid = 477314278
| ImageSize = 200px
| IUPACName = prop-2-enyl hexanoate
| ImageFile = Prop-2-enyl hexanoate.svg
| ImageSize =
| OtherNames = Allyl caproate; Allyl ''n''-caproate; 2-Propenyl ''n''-hexanoate; Hexanoic acid, 2-propenyl ester
| PIN = Prop-2-en-1-yl hexanoate
| Section1 = {{Chembox Identifiers
| OtherNames = Prop-2-enyl hexanoate<br />Allyl hexanoate<br />Allyl caproate<br />Allyl ''n''-caproate<br />2-Propenyl ''n''-hexanoate<br />Hexanoic acid 2-propenyl ester
| ChemSpiderID = 29006
|Section1={{Chembox Identifiers
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| ChemSpiderID = 29006
| InChI = 1/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
| InChI = 1/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
| InChIKey = RCSBILYQLVXLJG-UHFFFAOYAX
| InChIKey = RCSBILYQLVXLJG-UHFFFAOYAX
| SMILES1 = O=C(OC\C=C)CCCCC
| SMILES1 = O=C(OCC=C)CCCCC
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
| StdInChI = 1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = RCSBILYQLVXLJG-UHFFFAOYSA-N
| StdInChIKey = RCSBILYQLVXLJG-UHFFFAOYSA-N
| CASNo_Ref =
| CASNo_Ref = {{cascite|changed|??}}
| CASNo = 123-68-2
| CASNo = 123-68-2
| PubChem = 31266
| PubChem = 31266
| SMILES = CCCCCC(OCC=C)=O
| SMILES = CCCCCC(OCC=C)=O
| EINECS = 204-642-4
| EINECS = 204-642-4
| UNII = 3VH84A363D
}}
}}
| Section2 = {{Chembox Properties
|Section2={{Chembox Properties
| C=9|H=16|O=2
| C=9 | H=16 | O=2
| Appearance = Colorless to pale yellow clear liquid<ref name=thegoodscentscompany>[http://www.thegoodscentscompany.com/data/rw1000731.html Allyl hexanoate] at The Good Scents Company</ref>
| Appearance = Colorless to pale yellow clear liquid<ref name=thegoodscentscompany>[http://www.thegoodscentscompany.com/data/rw1000731.html Allyl hexanoate] at The Good Scents Company</ref>
| Density = 0.887 g/mL<ref name=Merck>[http://www.sigmaaldrich.com/catalog/ProductDetail.do?lang=en&N4=W203203|ALDRICH&N5=SEARCH_CONCAT_PNO|BRAND_KEY&F=SPEC Allyl caproate] at [[Sigma-Aldrich]]</ref><br>0.884-0.892 g/mL<ref name=thegoodscentscompany/>
| Density = 0.887 g/mL<ref name=Aldrich>[http://www.sigmaaldrich.com/catalog/product/aldrich/w203203?lang=en&region=US Allyl caproate] at [[Sigma-Aldrich]]</ref><br />0.884-0.892 g/mL<ref name=thegoodscentscompany/>
| MeltingPt =
| MeltingPt =
| BoilingPt = 190-191 °C<ref name=thegoodscentscompany/><br>75-76 °C (15 mmHg)<ref name=Merck/>
| BoilingPtC = 190 to 191
| BoilingPt_ref = <ref name=thegoodscentscompany/><br />75-76 °C (15 mmHg)<ref name=Aldrich/>
| Solubility = Insoluble<ref name=thegoodscentscompany/>
| Solubility = Insoluble<ref name=thegoodscentscompany/>
}}
}}
| Section3 = {{Chembox Hazards
|Section3={{Chembox Hazards
| MainHazards =
| MainHazards =
| FlashPtC = 66
| FlashPt = 66 °C<ref name=thegoodscentscompany/>
| FlashPt_ref = <ref name=thegoodscentscompany/>
| Autoignition =
| AutoignitionPt =
| RPhrases = {{R22}} {{R24}} {{R51/53}}
| SPhrases = {{S2}} {{S26}} {{S36/37/39}} {{S45}} {{S61}}
| GHSPictograms = {{GHS06}}{{GHS07}}{{GHS09}}
| GHSSignalWord = Danger
| HPhrases = {{H-phrases|301|311|315|319|331|410|411|412}}
| PPhrases = {{P-phrases|261|264|270|271|273|280|301+310|302+352|304+340|305+351+338|311|312|321|322|330|332+313|337+313|361|362|363|391|403+233|405|501}}
}}
}}
}}
}}


'''Allyl hexanoate''' is an [[organic compound]] with the formula C<sub>5</sub>H<sub>11</sub>CO<sub>2</sub>CH<sub>2</sub>CH=CH<sub>2</sub>. It is a colorless liquid, although commercial samples appear yellowish. It occurs naturally in pineapples.<ref>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}}</ref>
'''Allyl hexanoate''' is a colorless to pale yellow clear liquid.


==Uses==
==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.<ref name=thegoodscentscompany/> Allyl caproate is an ingredient of some lipstick perfumes. It also adds a sweet juicy note to citrus flavors.
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.<ref name=thegoodscentscompany/> It is an ingredient of some lipstick perfumes and cigarette tobacco. It also adds a sweet juicy note to citrus flavors.


==References==
==References==
{{reflist}}
{{Reflist}}


[[Category:Allyl compounds]]

[[Category:Carboxylate esters]]
[[Category:Caproate esters]]

[[ja:カプロン酸アリル]]

Latest revision as of 22:59, 31 May 2023

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
3D model (JSmol)
ChemSpider
ECHA InfoCard 100.004.222 Edit this at Wikidata
EC Number
  • 204-642-4
UNII
  • InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3 checkY
    Key: RCSBILYQLVXLJG-UHFFFAOYSA-N checkY
  • InChI=1/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
    Key: RCSBILYQLVXLJG-UHFFFAOYAX
  • CCCCCC(OCC=C)=O
  • O=C(OCC=C)CCCCC
Properties
C9H16O2
Molar mass 156.225 g·mol−1
Appearance Colorless to pale yellow clear liquid[1]
Density 0.887 g/mL[2]
0.884-0.892 g/mL[1]
Boiling point 190 to 191 °C (374 to 376 °F; 463 to 464 K)[1]
75-76 °C (15 mmHg)[2]
Insoluble[1]
Hazards
GHS labelling:
GHS06: ToxicGHS07: Exclamation markGHS09: Environmental hazard
Danger
H301, H311, H315, H319, H331, H410, H411, H412
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)[1]
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
☒N verify (what is checkY☒N ?)

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.[3]

Uses[edit]

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.[1] It is an ingredient of some lipstick perfumes and cigarette tobacco. It also adds a sweet juicy note to citrus flavors.

References[edit]

  1. ^ a b c d e f Allyl hexanoate at The Good Scents Company
  2. ^ a b 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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