Allyl hexanoate

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  • Identifiers

    CAS number
    123-68-2

    Molecular formula
    C9H16O2

    SMILES
    CCCCCC(=O)OCC=C

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fruity 97.55%
    Pineapple 78.79%
    Sweet 67.56%
    Apple 62.08%
    Green 62.01%
    Tropical 57.78%
    Banana 52.57%
    Waxy 51.23%
    Winey 50.58%
    Ethereal 46.98%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 185.00 °C. @ 760.00 mm Hg

    Flash point est.
    67.68 ˚C

    Solubility expt.

    • Insoluble in water and in propylene glycol, soluble in ethanol, fixed and organic oils, and soluble in organic solvents
    • 1ml in 6ml 70% ethanol (in ethanol)

  • Synonyms

    • Allyl hexanoate
    • 123-68-2
    • Allyl caproate
    • Hexanoic acid, 2-propenyl ester
    • 2-PROPENYL HEXANOATE
    • 2-Propenyl n-hexanoate
    • Hexanoic acid, 2-propen-1-yl ester
    • Hexanoic acid, allyl ester
    • prop-2-enyl hexanoate
    • Allyl n-caproate
    • Allyl n-hexanoate
    • Allyl hexanoate (natural)
    • Allylester kyseliny kapronove
    • FEMA No. 2032
    • CCRIS 6549
    • AllOCOPen
    • prop-2-en-1-yl hexanoate
    • EINECS 204-642-4
    • NSC 20962
    • UNII-3VH84A363D
    • BRN 1761920
    • AI3-02950
    • NSC-20962
    • ALLYL HEXANOATE [FCC]
    • ALLYL HEXANOATE [FHFI]
    • DTXSID1047653
    • EC 204-642-4
    • 3VH84A363D
    • 4-02-00-00924 (Beilstein Handbook Reference)
    • allylhexanoate
    • Allylester kyseliny kapronove [Czech]
    • MFCD00038339
    • Hexanoic Acid Allyl Ester
    • SCHEMBL21086
    • ALLYL CAPROATE [INCI]
    • WLN: 5VO2U1
    • CHEMBL2229585
    • DTXCID9027653
    • FEMA 2032
    • CHEBI:171771
    • AAA12368
    • NSC20962
    • Allyl hexanoate, analytical standard
    • LMFA07010747
    • AKOS015907976
    • Allyl hexanoate, >=98%, FCC, FG
    • CS-W014336
    • AS-75459
    • DB-062176
    • A2179
    • NS00005721
    • Allyl hexanoate, natural, >=98%, FCC, FG
    • A50641
    • Q3270746
    • 204-642-4

  • Applications

    Allyl hexanoate (CAS 123-68-2) is an ester with a characteristic sweet pineapple aroma that is widely employed as a flavoring agent to impart tropical fruit notes to confectionery, soft drinks, syrups, ice cream, chewing gum, canned fruit, wines and low-alcohol beverages; beyond food use, it is added to chewing tobacco, shisha blends, mouthwashes and toothpastes for a refreshing finish, and appears in perfumes, deodorants, shampoos, shower gels and scented candles as a lively top-note component; in manufacturing it serves as an intermediate for complex pineapple-banana, coconut or peach flavor formulations as well as a reference standard in chromatographic ester identification, and its very low odor threshold means only a few ppm are required to achieve the desired effect, enabling cost-efficient yet authentic flavor delivery.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2161.76
    methanol 2614.92
    isopropanol 1509.23
    water 0.38
    ethyl acetate 1508.3
    n-propanol 1435.61
    acetone 2167.98
    n-butanol 1413.81
    acetonitrile 1192.79
    DMF 2100.87
    toluene 520.22
    isobutanol 1120.43
    1,4-dioxane 1729.62
    methyl acetate 1109.23
    THF 2431.09
    2-butanone 1505.07
    n-pentanol 1044.3
    sec-butanol 1346.47
    n-hexane 275.81
    ethylene glycol 223.26
    NMP 1491.69
    cyclohexane 367.06
    DMSO 2078.54
    n-butyl acetate 1614.84
    n-octanol 481.3
    chloroform 2314.79
    n-propyl acetate 934.42
    acetic acid 1635.22
    dichloromethane 2285.11
    cyclohexanone 1982.35
    propylene glycol 357.68
    isopropyl acetate 927.15
    DMAc 1461.98
    2-ethoxyethanol 945.25
    isopentanol 1245.42
    n-heptane 134.79
    ethyl formate 832.33
    1,2-dichloroethane 1558.79
    n-hexanol 1263.8
    2-methoxyethanol 1511.89
    isobutyl acetate 584.85
    tetrachloromethane 302.84
    n-pentyl acetate 704.37
    transcutol 3331.33
    n-heptanol 403.87
    ethylbenzene 358.93
    MIBK 733.45
    2-propoxyethanol 1418.94
    tert-butanol 1716.94
    MTBE 1356.82
    2-butoxyethanol 641.98
    propionic acid 951.14
    o-xylene 352.86
    formic acid 331.67
    diethyl ether 1417.48
    m-xylene 378.05
    p-xylene 457.64
    chlorobenzene 805.05
    dimethyl carbonate 271.51
    n-octane 55.75
    formamide 426.03
    cyclopentanone 1780.22
    2-pentanone 1345.65
    anisole 655.9
    cyclopentyl methyl ether 1158.11
    gamma-butyrolactone 1703.91
    1-methoxy-2-propanol 1169.74
    pyridine 1513.52
    3-pentanone 800.3
    furfural 1347.41
    n-dodecane 46.71
    diethylene glycol 795.52
    diisopropyl ether 391.98
    tert-amyl alcohol 1420.14
    acetylacetone 1189.88
    n-hexadecane 53.51
    acetophenone 621.22
    methyl propionate 828.82
    isopentyl acetate 1254.28
    trichloroethylene 2632.11
    n-nonanol 400.34
    cyclohexanol 1209.02
    benzyl alcohol 578.51
    2-ethylhexanol 717.36
    isooctanol 335.27
    dipropyl ether 709.33
    1,2-dichlorobenzene 674.86
    ethyl lactate 311.47
    propylene carbonate 997.43
    n-methylformamide 864.77
    2-pentanol 1061.01
    n-pentane 199.9
    1-propoxy-2-propanol 1081.4
    1-methoxy-2-propyl acetate 943.27
    2-(2-methoxypropoxy) propanol 666.24
    mesitylene 251.37
    ε-caprolactone 1582.04
    p-cymene 242.54
    epichlorohydrin 1923.47
    1,1,1-trichloroethane 1349.53
    2-aminoethanol 533.71
    morpholine-4-carbaldehyde 1313.06
    sulfolane 1739.68
    2,2,4-trimethylpentane 98.34
    2-methyltetrahydrofuran 1926.88
    n-hexyl acetate 979.9
    isooctane 83.44
    2-(2-butoxyethoxy)ethanol 909.97
    sec-butyl acetate 642.42
    tert-butyl acetate 873.42
    decalin 157.77
    glycerin 390.15
    diglyme 1508.17
    acrylic acid 727.73
    isopropyl myristate 338.14
    n-butyric acid 1760.01
    acetyl acetate 798.48
    di(2-ethylhexyl) phthalate 305.27
    ethyl propionate 708.68
    nitromethane 1801.95
    1,2-diethoxyethane 1262.07
    benzonitrile 837.86
    trioctyl phosphate 218.86
    1-bromopropane 1175.78
    gamma-valerolactone 1810.59
    n-decanol 282.46
    triethyl phosphate 300.14
    4-methyl-2-pentanol 523.18
    propionitrile 1008.56
    vinylene carbonate 851.56
    1,1,2-trichlorotrifluoroethane 1145.59
    DMS 561.65
    cumene 241.79
    2-octanol 315.16
    2-hexanone 999.35
    octyl acetate 422.61
    limonene 424.08
    1,2-dimethoxyethane 1699.06
    ethyl orthosilicate 300.63
    tributyl phosphate 304.76
    diacetone alcohol 849.62
    N,N-dimethylaniline 437.64
    acrylonitrile 1085.39
    aniline 638.38
    1,3-propanediol 844.14
    bromobenzene 883.87
    dibromomethane 1655.57
    1,1,2,2-tetrachloroethane 2060.01
    2-methyl-cyclohexyl acetate 577.69
    tetrabutyl urea 380.47
    diisobutyl methanol 354.55
    2-phenylethanol 641.05
    styrene 500.12
    dioctyl adipate 479.18
    dimethyl sulfate 396.68
    ethyl butyrate 821.99
    methyl lactate 372.78
    butyl lactate 490.28
    diethyl carbonate 496.62
    propanediol butyl ether 633.41
    triethyl orthoformate 492.89
    p-tert-butyltoluene 233.64
    methyl 4-tert-butylbenzoate 481.44
    morpholine 2199.93
    tert-butylamine 1100.27
    n-dodecanol 213.15
    dimethoxymethane 998.66
    ethylene carbonate 755.87
    cyrene 471.45
    2-ethoxyethyl acetate 798.14
    2-ethylhexyl acetate 905.74
    1,2,4-trichlorobenzene 752.29
    4-methylpyridine 1535.14
    dibutyl ether 705.06
    2,6-dimethyl-4-heptanol 354.55
    DEF 1373.44
    dimethyl isosorbide 949.24
    tetrachloroethylene 1294.12
    eugenol 513.3
    triacetin 681.1
    span 80 650.16
    1,4-butanediol 375.61
    1,1-dichloroethane 1645.76
    2-methyl-1-pentanol 941.62
    methyl formate 597.47
    2-methyl-1-butanol 1125.9
    n-decane 82.61
    butyronitrile 1416.08
    3,7-dimethyl-1-octanol 495.06
    1-chlorooctane 327.32
    1-chlorotetradecane 125.03
    n-nonane 83.04
    undecane 59.14
    tert-butylcyclohexane 140.18
    cyclooctane 90.69
    cyclopentanol 1085.69
    tetrahydropyran 2244.47
    tert-amyl methyl ether 911.91
    2,5,8-trioxanonane 1026.92
    1-hexene 932.59
    2-isopropoxyethanol 726.17
    2,2,2-trifluoroethanol 303.7
    methyl butyrate 1107.88

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction