2,4-Hexadienyl butyrate, (2E,4E)-

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  • Identifiers

    CAS number
    95994-93-7

    Molecular formula
    C10H16O2

    SMILES
    CCCC(=O)OC/C=C/C=C/C

  • Odor profile

    Fragrance
    Fruity 92.93%
    Green 80.09%
    Tropical 68.06%
    Pineapple 67.3%
    Apple 60.47%
    Sweet 59.16%
    Pear 53.93%
    Fresh 44.27%
    Waxy 42.92%
    Banana 41.43%

     

    Flavor
    Green 65.54%
    Fruity 49.87%
    Apple 36.36%
    Fresh 33.12%
    Pear 32.5%
    Tropical 31.24%
    Grassy 31.09%
    Fatty 30.85%
    Sweet 30.61%
    Vegetable 28.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.19 (weak base)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    215°C

    Flash point

    • 88.63 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 2,4-Hexadienyl butyrate
    • Sorbyl butyrate
    • 2,4-Hexadienol monobutyrate
    • FEMA no. 4133
    • JMK51YVZ8V
    • 2,4-Hexadienyl butyrate, (2E,4E)-
    • (E,E)-2,4-Hexadienyl butanoate
    • 2,4-Hexadienyl butyrate [FHFI]
    • UNII-JMK51YVZ8V
    • Butanoic acid, 2,4-hexadienyl ester, (E,E)-
    • Butanoic acid, 2,4-hexadienyl ester
    • 95994-93-7
    • WE(6:2(2E,4E)/4:0)
    • DTXSID20242061
    • DTXSID3066134
    • Butyric acid, 2,4-hexadienyl ester (8CI)
    • [(2E,4E)-hexa-2,4-dienyl] butanoate
    • SCHEMBL2146116
    • DTXCID8035421
    • SCHEMBL15978102
    • DTXCID20164552
    • CHEBI:195790
    • (2E,4E)-2,4-hexadienyl butyrate
    • LMFA07010639
    • AKOS006274033
    • BUTANOIC ACID 2,4-HEXADIENYL ESTER
    • Q27281579

  • Applications

    2,4-Hexadienyl butyrate, (2E,4E)- (CAS 95994-93-7) is typically used as a fragrance-related ester in perfumery and cosmetics, where it functions as a fragrance ingredient and can act as a fixative to help stabilize and extend aroma notes; it is also encountered in household products such as cleaners and detergents as a scent component. In industrial manufacturing, it may be applied as a fragrance/intermediate in organic synthesis for specialty polymers, coatings, and inks, contributing to fragrance profiles in formulated products; it can serve as an intermediate for further chemical transformations in pharmaceutical or material science research. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2499.97
    methanol 2720.82
    isopropanol 1895.6
    water 0.59
    ethyl acetate 2067.95
    n-propanol 1761.73
    acetone 3854.38
    n-butanol 1709.14
    acetonitrile 2387.43
    DMF 3738.53
    toluene 756.12
    isobutanol 1407.13
    1,4-dioxane 2202.65
    methyl acetate 1684.75
    THF 3273.04
    2-butanone 2312.52
    n-pentanol 1200.87
    sec-butanol 1656.64
    n-hexane 475.39
    ethylene glycol 301.88
    NMP 2831.82
    cyclohexane 482.83
    DMSO 4007.22
    n-butyl acetate 1575.11
    n-octanol 604.94
    chloroform 4422.73
    n-propyl acetate 1251.6
    acetic acid 2604.59
    dichloromethane 4407.53
    cyclohexanone 2965.21
    propylene glycol 514.35
    isopropyl acetate 1152.29
    DMAc 2306.65
    2-ethoxyethanol 1155.44
    isopentanol 1472.76
    n-heptane 152.64
    ethyl formate 1038.42
    1,2-dichloroethane 2975.07
    n-hexanol 1218.75
    2-methoxyethanol 1859.01
    isobutyl acetate 733.63
    tetrachloromethane 524.7
    n-pentyl acetate 803.78
    transcutol 4248.06
    n-heptanol 438.01
    ethylbenzene 511.14
    MIBK 1032.41
    2-propoxyethanol 1436.18
    tert-butanol 2234.29
    MTBE 1830.83
    2-butoxyethanol 692.86
    propionic acid 1518.57
    o-xylene 461.04
    formic acid 533.38
    diethyl ether 2125.08
    m-xylene 541.87
    p-xylene 634.56
    chlorobenzene 1259.95
    dimethyl carbonate 544.47
    n-octane 74.83
    formamide 789.02
    cyclopentanone 2963.42
    2-pentanone 2025.58
    anisole 936.88
    cyclopentyl methyl ether 1728.12
    gamma-butyrolactone 2921.44
    1-methoxy-2-propanol 1569.42
    pyridine 2250.35
    3-pentanone 1354.57
    furfural 1897.48
    n-dodecane 62.41
    diethylene glycol 887.79
    diisopropyl ether 533.29
    tert-amyl alcohol 1782.41
    acetylacetone 1803.36
    n-hexadecane 72.12
    acetophenone 881.01
    methyl propionate 1399.76
    isopentyl acetate 1224.0
    trichloroethylene 4850.7
    n-nonanol 497.12
    cyclohexanol 1568.52
    benzyl alcohol 727.8
    2-ethylhexanol 683.34
    isooctanol 382.55
    dipropyl ether 808.01
    1,2-dichlorobenzene 1076.17
    ethyl lactate 464.85
    propylene carbonate 1506.71
    n-methylformamide 1478.91
    2-pentanol 1321.3
    n-pentane 301.61
    1-propoxy-2-propanol 1113.72
    1-methoxy-2-propyl acetate 1041.21
    2-(2-methoxypropoxy) propanol 812.66
    mesitylene 354.01
    ε-caprolactone 2101.05
    p-cymene 269.66
    epichlorohydrin 3123.78
    1,1,1-trichloroethane 2463.73
    2-aminoethanol 713.79
    morpholine-4-carbaldehyde 1929.78
    sulfolane 3465.6
    2,2,4-trimethylpentane 140.5
    2-methyltetrahydrofuran 2720.14
    n-hexyl acetate 1261.05
    isooctane 116.2
    2-(2-butoxyethoxy)ethanol 1104.6
    sec-butyl acetate 808.08
    tert-butyl acetate 1228.36
    decalin 222.24
    glycerin 604.6
    diglyme 1780.65
    acrylic acid 1261.59
    isopropyl myristate 429.03
    n-butyric acid 2302.96
    acetyl acetate 1067.09
    di(2-ethylhexyl) phthalate 373.77
    ethyl propionate 1054.79
    nitromethane 3365.22
    1,2-diethoxyethane 1468.99
    benzonitrile 1106.41
    trioctyl phosphate 275.95
    1-bromopropane 2116.77
    gamma-valerolactone 2723.6
    n-decanol 351.85
    triethyl phosphate 373.69
    4-methyl-2-pentanol 614.49
    propionitrile 1656.16
    vinylene carbonate 1308.58
    1,1,2-trichlorotrifluoroethane 1888.67
    DMS 799.45
    cumene 324.99
    2-octanol 377.39
    2-hexanone 1423.27
    octyl acetate 567.08
    limonene 460.05
    1,2-dimethoxyethane 2055.7
    ethyl orthosilicate 367.38
    tributyl phosphate 410.45
    diacetone alcohol 1166.71
    N,N-dimethylaniline 616.38
    acrylonitrile 1847.96
    aniline 982.45
    1,3-propanediol 1034.85
    bromobenzene 1435.65
    dibromomethane 3266.8
    1,1,2,2-tetrachloroethane 3950.19
    2-methyl-cyclohexyl acetate 668.47
    tetrabutyl urea 522.98
    diisobutyl methanol 375.34
    2-phenylethanol 683.05
    styrene 719.99
    dioctyl adipate 593.4
    dimethyl sulfate 873.92
    ethyl butyrate 892.38
    methyl lactate 612.48
    butyl lactate 622.99
    diethyl carbonate 578.99
    propanediol butyl ether 821.2
    triethyl orthoformate 547.15
    p-tert-butyltoluene 254.45
    methyl 4-tert-butylbenzoate 658.53
    morpholine 2888.87
    tert-butylamine 1440.72
    n-dodecanol 264.35
    dimethoxymethane 1592.45
    ethylene carbonate 1088.56
    cyrene 673.83
    2-ethoxyethyl acetate 955.8
    2-ethylhexyl acetate 892.23
    1,2,4-trichlorobenzene 1162.26
    4-methylpyridine 2216.47
    dibutyl ether 934.1
    2,6-dimethyl-4-heptanol 375.34
    DEF 2191.51
    dimethyl isosorbide 1143.88
    tetrachloroethylene 2177.83
    eugenol 674.58
    triacetin 946.94
    span 80 755.71
    1,4-butanediol 464.09
    1,1-dichloroethane 3106.56
    2-methyl-1-pentanol 1097.16
    methyl formate 1045.81
    2-methyl-1-butanol 1387.47
    n-decane 107.42
    butyronitrile 2092.02
    3,7-dimethyl-1-octanol 581.85
    1-chlorooctane 465.01
    1-chlorotetradecane 173.25
    n-nonane 112.26
    undecane 79.06
    tert-butylcyclohexane 204.33
    cyclooctane 122.5
    cyclopentanol 1502.67
    tetrahydropyran 2992.31
    tert-amyl methyl ether 1234.01
    2,5,8-trioxanonane 1244.94
    1-hexene 1343.56
    2-isopropoxyethanol 875.32
    2,2,2-trifluoroethanol 606.21
    methyl butyrate 1554.78

    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