2,4-Hexadien-1-ol, 1-propanoate

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  • Identifiers

    CAS number
    16491-25-1

    Molecular formula
    C9H14O2

    SMILES
    CCC(=O)OCC=CC=CC

  • Odor profile

    Fragrance
    Fruity 93.1%
    Green 81.06%
    Sweet 74.35%
    Tropical 67.73%
    Pineapple 64.28%
    Apple 56.75%
    Pear 54.13%
    Fresh 50.78%
    Banana 42.67%
    Melon 41.79%

     

    Flavor
    Green 67.77%
    Fruity 52.66%
    Fresh 35.44%
    Apple 35.3%
    Sweet 35.17%
    Grassy 31.12%
    Pear 31.04%
    Fatty 30.69%
    Vegetable 29.33%
    Tropical 29.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.31 (weak base)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    200°C

    Flash point

    • 77.13 ˚C est.

  • Synonyms

    • 2,4-Hexadien-1-ol, propanoate
    • 2,4-Hexadien-1-ol propionate
    • NSC 195138
    • AI3-32961
    • 16491-25-1
    • 2,4-Hexadienol monopropionate
    • Hexa-2,4-dienyl propionate
    • DTXSID20864681
    • ZVBREIRNEOXCKQ-UHFFFAOYSA-N
    • NS00053126

  • Applications

    2,4-Hexadien-1-ol, 1-propanoate (CAS 16491-25-1) is typically used as an aroma chemical intermediate and fragrance component, contributing to scent in perfumery and serving as a fixative or aroma precursor in cosmetics and personal care products. It may be evaluated for flavor applications, acting as a precursor for other aroma compounds in food and beverage formulations. As an industrial intermediate, it can serve as a reactive building block or specialty additive in coatings and adhesives, or as a precursor for further fragrance-derived polymers. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1324.83
    methanol 1482.49
    isopropanol 989.06
    water 1.01
    ethyl acetate 1369.11
    n-propanol 932.2
    acetone 1901.45
    n-butanol 931.84
    acetonitrile 1661.82
    DMF 2006.79
    toluene 652.29
    isobutanol 758.27
    1,4-dioxane 1643.73
    methyl acetate 1212.88
    THF 2041.78
    2-butanone 1479.99
    n-pentanol 833.37
    sec-butanol 929.27
    n-hexane 289.86
    ethylene glycol 189.82
    NMP 1782.88
    cyclohexane 264.61
    DMSO 2283.14
    n-butyl acetate 1103.09
    n-octanol 386.72
    chloroform 3034.71
    n-propyl acetate 961.73
    acetic acid 1542.56
    dichloromethane 3164.46
    cyclohexanone 1668.09
    propylene glycol 264.7
    isopropyl acetate 840.13
    DMAc 1902.96
    2-ethoxyethanol 997.03
    isopentanol 950.66
    n-heptane 114.26
    ethyl formate 690.27
    1,2-dichloroethane 1910.41
    n-hexanol 727.7
    2-methoxyethanol 1284.19
    isobutyl acetate 583.72
    tetrachloromethane 456.26
    n-pentyl acetate 619.73
    transcutol 3441.48
    n-heptanol 298.12
    ethylbenzene 451.17
    MIBK 725.14
    2-propoxyethanol 1013.93
    tert-butanol 1414.06
    MTBE 1402.97
    2-butoxyethanol 531.88
    propionic acid 921.74
    o-xylene 421.11
    formic acid 391.18
    diethyl ether 1406.81
    m-xylene 446.16
    p-xylene 586.26
    chlorobenzene 850.88
    dimethyl carbonate 389.62
    n-octane 54.2
    formamide 610.74
    cyclopentanone 1786.45
    2-pentanone 1242.49
    anisole 887.0
    cyclopentyl methyl ether 1109.7
    gamma-butyrolactone 1823.16
    1-methoxy-2-propanol 994.52
    pyridine 1556.54
    3-pentanone 948.99
    furfural 1402.36
    n-dodecane 46.67
    diethylene glycol 646.8
    diisopropyl ether 387.4
    tert-amyl alcohol 1282.68
    acetylacetone 1230.76
    n-hexadecane 52.95
    acetophenone 802.45
    methyl propionate 935.63
    isopentyl acetate 929.73
    trichloroethylene 3197.05
    n-nonanol 330.32
    cyclohexanol 888.05
    benzyl alcohol 622.07
    2-ethylhexanol 477.63
    isooctanol 269.82
    dipropyl ether 571.21
    1,2-dichlorobenzene 813.96
    ethyl lactate 349.96
    propylene carbonate 977.89
    n-methylformamide 887.58
    2-pentanol 766.96
    n-pentane 182.02
    1-propoxy-2-propanol 749.5
    1-methoxy-2-propyl acetate 766.96
    2-(2-methoxypropoxy) propanol 679.28
    mesitylene 300.9
    ε-caprolactone 1380.21
    p-cymene 235.02
    epichlorohydrin 2025.66
    1,1,1-trichloroethane 1683.18
    2-aminoethanol 432.66
    morpholine-4-carbaldehyde 1535.88
    sulfolane 2180.48
    2,2,4-trimethylpentane 125.69
    2-methyltetrahydrofuran 1713.73
    n-hexyl acetate 890.11
    isooctane 87.69
    2-(2-butoxyethoxy)ethanol 873.66
    sec-butyl acetate 662.27
    tert-butyl acetate 914.49
    decalin 172.49
    glycerin 363.95
    diglyme 1455.3
    acrylic acid 790.47
    isopropyl myristate 314.24
    n-butyric acid 1307.24
    acetyl acetate 839.63
    di(2-ethylhexyl) phthalate 300.2
    ethyl propionate 824.72
    nitromethane 2200.79
    1,2-diethoxyethane 1258.79
    benzonitrile 901.11
    trioctyl phosphate 204.11
    1-bromopropane 1331.55
    gamma-valerolactone 1777.39
    n-decanol 238.32
    triethyl phosphate 333.44
    4-methyl-2-pentanol 421.48
    propionitrile 1117.35
    vinylene carbonate 892.12
    1,1,2-trichlorotrifluoroethane 1305.32
    DMS 659.91
    cumene 305.5
    2-octanol 259.24
    2-hexanone 1012.56
    octyl acetate 396.9
    limonene 370.08
    1,2-dimethoxyethane 1627.56
    ethyl orthosilicate 331.99
    tributyl phosphate 322.05
    diacetone alcohol 826.0
    N,N-dimethylaniline 614.91
    acrylonitrile 1318.91
    aniline 752.99
    1,3-propanediol 674.7
    bromobenzene 1010.69
    dibromomethane 2179.91
    1,1,2,2-tetrachloroethane 2600.42
    2-methyl-cyclohexyl acetate 529.63
    tetrabutyl urea 395.78
    diisobutyl methanol 275.01
    2-phenylethanol 545.39
    styrene 615.33
    dioctyl adipate 458.73
    dimethyl sulfate 668.65
    ethyl butyrate 727.54
    methyl lactate 380.15
    butyl lactate 436.82
    diethyl carbonate 502.12
    propanediol butyl ether 547.6
    triethyl orthoformate 455.19
    p-tert-butyltoluene 218.29
    methyl 4-tert-butylbenzoate 537.75
    morpholine 1895.53
    tert-butylamine 1036.33
    n-dodecanol 182.46
    dimethoxymethane 1011.15
    ethylene carbonate 729.79
    cyrene 567.67
    2-ethoxyethyl acetate 771.38
    2-ethylhexyl acetate 747.28
    1,2,4-trichlorobenzene 896.1
    4-methylpyridine 1629.33
    dibutyl ether 659.63
    2,6-dimethyl-4-heptanol 275.01
    DEF 1545.68
    dimethyl isosorbide 977.81
    tetrachloroethylene 1577.49
    eugenol 571.02
    triacetin 720.02
    span 80 562.27
    1,4-butanediol 324.41
    1,1-dichloroethane 1974.96
    2-methyl-1-pentanol 847.09
    methyl formate 620.05
    2-methyl-1-butanol 890.27
    n-decane 76.79
    butyronitrile 1236.47
    3,7-dimethyl-1-octanol 413.89
    1-chlorooctane 317.3
    1-chlorotetradecane 126.82
    n-nonane 77.65
    undecane 57.51
    tert-butylcyclohexane 167.34
    cyclooctane 78.55
    cyclopentanol 824.74
    tetrahydropyran 1741.8
    tert-amyl methyl ether 1017.31
    2,5,8-trioxanonane 1042.64
    1-hexene 841.69
    2-isopropoxyethanol 780.32
    2,2,2-trifluoroethanol 414.02
    methyl butyrate 1154.18

    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