2,4-Hexadienyl isobutyrate

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  • Identifiers

    CAS number
    73545-16-1

    Molecular formula
    C10H16O2

    SMILES
    C/C=C/C=C/COC(=O)C(C)C

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 95.51%
    Green 84.29%
    Sweet 74.98%
    Tropical 74.87%
    Pineapple 68.3%
    Apple 64.08%
    Pear 57.3%
    Fresh 49.12%
    Banana 45.49%
    Melon 43.57%

     

    Flavor
    Green 61.04%
    Fruity 59.88%
    Sweet 38.5%
    Tropical 35.73%
    Apple 34.44%
    Pear 29.65%
    Floral 28.1%
    Spicy 27.08%
    Fatty 26.84%
    Fresh 26.48%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.98 (neutral)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    209°C

    Flash point

    • 78.83 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 2,4-Hexadienyl isobutyrate
    • Sorbyl isobutyrate
    • 73545-16-1
    • UNII-443XQL39UP
    • 443XQL39UP
    • 2,4-Hexadienyl isobutyrate, (2E,4E)-
    • 16491-24-0
    • Propanoic acid, 2-methyl-, (2E,4E)-2,4-hexadienyl ester
    • Propanoic acid, 2-methyl-, (2E,4E)-2,4-hexadien-1-yl ester
    • Propanoic acid, 2-methyl-, 2,4-hexadienyl ester, (E,E)-
    • Propanoic acid, 2-methyl-, 2,4-hexadienyl ester
    • DTXCID2027414
    • NSC-195147
    • Isobutyric acid, 2,4-hexadienyl ester (8CI)
    • hexa-2,4-dien-1-yl 2-methylpropanoate
    • [(2E,4E)-hexa-2,4-dienyl] 2-methylpropanoate
    • SCHEMBL872996
    • FEMA NO. 4134
    • SCHEMBL15978099
    • 2,4-HEXADIENYLISOBUTYRATE
    • DTXSID60888407
    • CHEBI:195789
    • CVYBRMSQMLJGOI-YTXTXJHMSA-N
    • Tox21_302558
    • (2E,4E)-2,4-hexadienyl isobutyrate
    • AKOS006273759
    • 2,4-hexadienyl isobutyrate, AldrichCPR
    • 2,4-HEXADIEN-1-OL, ISOBUTYRATE
    • NCGC00256837-01
    • 2,4-HEXADIENYL ISOBUTYRATE [FHFI]
    • CAS-16491-24-0
    • PROPANOIC ACID 2-METHYL-2,4-HEXADIENYL ESTER
    • Q27258699

  • Applications

    2,4-Hexadienyl isobutyrate is primarily used as an intermediate in the synthesis of fragrance and flavor compounds and can serve as a fragrance fixative or odor precursor in perfumery and related industries. It may be employed in cosmetic and personal-care formulations as part of fragrance systems. In the polymer and coating sectors, the conjugated diene ester can act as a reactive monomer or crosslinkable component for unsaturated polymer formulations and coatings or inks. It may also occur as a specialty plasticizer or processing aid in certain polymer systems, and as an intermediate in the industrial production of fragrance-related materials; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1737.68
    methanol 1814.78
    isopropanol 1454.13
    water 1.25
    ethyl acetate 2038.88
    n-propanol 1292.47
    acetone 2410.93
    n-butanol 1434.56
    acetonitrile 2004.21
    DMF 2055.73
    toluene 919.68
    isobutanol 1223.18
    1,4-dioxane 1967.27
    methyl acetate 1632.44
    THF 2398.93
    2-butanone 2008.17
    n-pentanol 1281.87
    sec-butanol 1537.06
    n-hexane 587.7
    ethylene glycol 184.63
    NMP 1870.18
    cyclohexane 502.05
    DMSO 1761.68
    n-butyl acetate 2000.16
    n-octanol 694.62
    chloroform 4630.26
    n-propyl acetate 1527.85
    acetic acid 1797.05
    dichloromethane 4152.4
    cyclohexanone 2190.85
    propylene glycol 309.57
    isopropyl acetate 1326.85
    DMAc 2031.14
    2-ethoxyethanol 1368.65
    isopentanol 1577.79
    n-heptane 213.24
    ethyl formate 1106.1
    1,2-dichloroethane 2558.82
    n-hexanol 1257.36
    2-methoxyethanol 1578.11
    isobutyl acetate 964.09
    tetrachloromethane 888.99
    n-pentyl acetate 1049.35
    transcutol 4140.04
    n-heptanol 604.52
    ethylbenzene 716.23
    MIBK 1151.91
    2-propoxyethanol 1515.64
    tert-butanol 2254.0
    MTBE 2496.01
    2-butoxyethanol 874.79
    propionic acid 1105.33
    o-xylene 668.65
    formic acid 441.17
    diethyl ether 2067.58
    m-xylene 707.78
    p-xylene 956.85
    chlorobenzene 1292.43
    dimethyl carbonate 485.89
    n-octane 114.09
    formamide 659.78
    cyclopentanone 2195.89
    2-pentanone 1765.26
    anisole 1228.65
    cyclopentyl methyl ether 1474.22
    gamma-butyrolactone 2297.45
    1-methoxy-2-propanol 1268.7
    pyridine 1737.14
    3-pentanone 1302.82
    furfural 1808.39
    n-dodecane 82.44
    diethylene glycol 806.03
    diisopropyl ether 727.42
    tert-amyl alcohol 2194.51
    acetylacetone 1590.47
    n-hexadecane 94.06
    acetophenone 1145.4
    methyl propionate 1204.56
    isopentyl acetate 1732.75
    trichloroethylene 4590.94
    n-nonanol 572.04
    cyclohexanol 1344.11
    benzyl alcohol 830.42
    2-ethylhexanol 871.5
    isooctanol 546.4
    dipropyl ether 935.08
    1,2-dichlorobenzene 1212.57
    ethyl lactate 491.15
    propylene carbonate 1393.24
    n-methylformamide 1013.59
    2-pentanol 1312.13
    n-pentane 362.22
    1-propoxy-2-propanol 1158.84
    1-methoxy-2-propyl acetate 1220.65
    2-(2-methoxypropoxy) propanol 867.28
    mesitylene 476.5
    ε-caprolactone 1860.41
    p-cymene 404.24
    epichlorohydrin 2554.35
    1,1,1-trichloroethane 2858.23
    2-aminoethanol 499.12
    morpholine-4-carbaldehyde 1721.7
    sulfolane 2195.58
    2,2,4-trimethylpentane 243.4
    2-methyltetrahydrofuran 2329.11
    n-hexyl acetate 1458.64
    isooctane 181.46
    2-(2-butoxyethoxy)ethanol 1161.47
    sec-butyl acetate 1119.58
    tert-butyl acetate 1480.23
    decalin 299.95
    glycerin 371.01
    diglyme 1893.29
    acrylic acid 902.31
    isopropyl myristate 469.78
    n-butyric acid 1804.43
    acetyl acetate 1197.34
    di(2-ethylhexyl) phthalate 404.86
    ethyl propionate 1193.88
    nitromethane 2401.5
    1,2-diethoxyethane 1738.5
    benzonitrile 1275.57
    trioctyl phosphate 304.57
    1-bromopropane 1916.14
    gamma-valerolactone 2248.29
    n-decanol 402.09
    triethyl phosphate 462.36
    4-methyl-2-pentanol 764.71
    propionitrile 1438.28
    vinylene carbonate 1260.16
    1,1,2-trichlorotrifluoroethane 1601.72
    DMS 857.33
    cumene 501.82
    2-octanol 507.05
    2-hexanone 1517.4
    octyl acetate 606.69
    limonene 618.79
    1,2-dimethoxyethane 2141.87
    ethyl orthosilicate 487.51
    tributyl phosphate 448.67
    diacetone alcohol 1241.2
    N,N-dimethylaniline 855.02
    acrylonitrile 1530.2
    aniline 926.01
    1,3-propanediol 848.81
    bromobenzene 1550.39
    dibromomethane 3037.11
    1,1,2,2-tetrachloroethane 3766.1
    2-methyl-cyclohexyl acetate 828.52
    tetrabutyl urea 514.31
    diisobutyl methanol 485.53
    2-phenylethanol 808.93
    styrene 888.05
    dioctyl adipate 616.8
    dimethyl sulfate 716.27
    ethyl butyrate 1181.67
    methyl lactate 457.54
    butyl lactate 670.31
    diethyl carbonate 761.56
    propanediol butyl ether 823.75
    triethyl orthoformate 720.01
    p-tert-butyltoluene 375.47
    methyl 4-tert-butylbenzoate 748.41
    morpholine 2201.48
    tert-butylamine 1701.43
    n-dodecanol 297.53
    dimethoxymethane 1245.32
    ethylene carbonate 1075.91
    cyrene 708.53
    2-ethoxyethyl acetate 1174.94
    2-ethylhexyl acetate 1365.4
    1,2,4-trichlorobenzene 1288.29
    4-methylpyridine 2174.51
    dibutyl ether 1039.92
    2,6-dimethyl-4-heptanol 485.53
    DEF 1919.55
    dimethyl isosorbide 1264.46
    tetrachloroethylene 2367.26
    eugenol 768.7
    triacetin 959.76
    span 80 762.09
    1,4-butanediol 454.31
    1,1-dichloroethane 2952.38
    2-methyl-1-pentanol 1400.91
    methyl formate 798.0
    2-methyl-1-butanol 1471.93
    n-decane 146.86
    butyronitrile 1823.83
    3,7-dimethyl-1-octanol 692.45
    1-chlorooctane 601.26
    1-chlorotetradecane 207.77
    n-nonane 156.28
    undecane 105.06
    tert-butylcyclohexane 307.23
    cyclooctane 165.82
    cyclopentanol 1099.1
    tetrahydropyran 2282.02
    tert-amyl methyl ether 1796.21
    2,5,8-trioxanonane 1237.85
    1-hexene 1427.59
    2-isopropoxyethanol 1152.53
    2,2,2-trifluoroethanol 514.35
    methyl butyrate 1692.17

    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