Butanoic acid, 2(or 3)-methyl-, 2,4-hexadien-1-yl ester

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  • Identifiers

    CAS number
    72845-96-6

    Molecular formula
    C11H18O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 91.89%
    Green 79.39%
    Tropical 66.12%
    Apple 65.85%
    Pineapple 63.24%
    Pear 53.2%
    Sweet 53.05%
    Fresh 41.02%
    Banana 40.62%
    Waxy 40.18%

     

    Flavor
    Green 61.17%
    Fruity 48.08%
    Tropical 37.84%
    Sweet 37.29%
    Apple 35.23%
    Fresh 31.94%
    Pear 31.34%
    Grassy 27.94%
    Fatty 25.39%
    Waxy 24.65%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.19 (weak base)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    226°C

    Flash point

    • 93.85 ˚C est.

  • Synonyms

    • 2,4-Hexadienyl methylbutyrate
    • 72845-96-6
    • Butanoic acid, 2(or 3)-methyl-, 2,4-hexadienyl ester
    • Butanoic acid, 2(or 3)-methyl-, 2,4-hexadien-1-yl ester
    • RefChem:122077
    • 2,4-Hexadienyl 2(or 3)-methylbutyrate
    • DTXSID7072624
    • REOXEEUZRQJYKG-YTXTXJHMSA-N
    • hexa-2,4-dien-1-yl 3-methylbutanoate
    • 72845-96-6

  • Applications

    Butanoic acid, 2(or 3)-methyl-, 2,4-hexadien-1-yl ester (CAS 72845-96-6) is primarily used as an intermediate in fragrance and cosmetics applications, serving as a fragrance ester or aroma intermediate and potentially as a fixative in perfumery; it may also function as a specialty solvent or co-solvent in formulations for household products and personal care. In industrial manufacturing it can act as a building block for synthesizing more complex esters used in coatings, inks, and polymer materials; it may be evaluated for use in agriculture as a fragrance or pheromone lure component, subject to applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1539.32
    methanol 1443.81
    isopropanol 1494.17
    water 0.82
    ethyl acetate 1137.15
    n-propanol 1203.52
    acetone 2302.8
    n-butanol 1265.5
    acetonitrile 1147.92
    DMF 2111.85
    toluene 414.58
    isobutanol 1124.02
    1,4-dioxane 1456.65
    methyl acetate 940.75
    THF 2734.12
    2-butanone 1391.38
    n-pentanol 836.0
    sec-butanol 1277.48
    n-hexane 397.94
    ethylene glycol 235.15
    NMP 1832.4
    cyclohexane 407.43
    DMSO 2063.08
    n-butyl acetate 1010.83
    n-octanol 499.38
    chloroform 3442.08
    n-propyl acetate 709.79
    acetic acid 1908.05
    dichloromethane 2498.17
    cyclohexanone 2172.04
    propylene glycol 533.53
    isopropyl acetate 720.31
    DMAc 1375.9
    2-ethoxyethanol 684.64
    isopentanol 1084.73
    n-heptane 132.97
    ethyl formate 623.88
    1,2-dichloroethane 1746.09
    n-hexanol 1039.43
    2-methoxyethanol 1209.29
    isobutyl acetate 489.65
    tetrachloromethane 370.64
    n-pentyl acetate 520.77
    transcutol 2496.82
    n-heptanol 391.88
    ethylbenzene 312.36
    MIBK 740.72
    2-propoxyethanol 1105.25
    tert-butanol 1825.49
    MTBE 1247.23
    2-butoxyethanol 546.21
    propionic acid 1105.15
    o-xylene 315.77
    formic acid 336.79
    diethyl ether 1074.21
    m-xylene 363.31
    p-xylene 424.7
    chlorobenzene 839.85
    dimethyl carbonate 332.21
    n-octane 62.99
    formamide 375.15
    cyclopentanone 2156.88
    2-pentanone 1261.98
    anisole 587.59
    cyclopentyl methyl ether 1222.26
    gamma-butyrolactone 2073.31
    1-methoxy-2-propanol 1166.09
    pyridine 1169.06
    3-pentanone 819.03
    furfural 1352.43
    n-dodecane 52.43
    diethylene glycol 678.57
    diisopropyl ether 381.44
    tert-amyl alcohol 1440.11
    acetylacetone 1149.26
    n-hexadecane 59.97
    acetophenone 566.15
    methyl propionate 789.12
    isopentyl acetate 900.95
    trichloroethylene 3169.57
    n-nonanol 406.77
    cyclohexanol 1242.82
    benzyl alcohol 500.33
    2-ethylhexanol 554.56
    isooctanol 343.58
    dipropyl ether 577.92
    1,2-dichlorobenzene 765.41
    ethyl lactate 365.26
    propylene carbonate 1208.5
    n-methylformamide 785.85
    2-pentanol 1008.9
    n-pentane 243.66
    1-propoxy-2-propanol 926.1
    1-methoxy-2-propyl acetate 760.89
    2-(2-methoxypropoxy) propanol 627.27
    mesitylene 256.45
    ε-caprolactone 1479.7
    p-cymene 217.87
    epichlorohydrin 2035.86
    1,1,1-trichloroethane 1856.58
    2-aminoethanol 554.54
    morpholine-4-carbaldehyde 1295.16
    sulfolane 2530.4
    2,2,4-trimethylpentane 114.52
    2-methyltetrahydrofuran 1954.34
    n-hexyl acetate 923.73
    isooctane 104.75
    2-(2-butoxyethoxy)ethanol 844.12
    sec-butyl acetate 499.89
    tert-butyl acetate 848.66
    decalin 171.41
    glycerin 533.49
    diglyme 1237.23
    acrylic acid 906.52
    isopropyl myristate 332.84
    n-butyric acid 1673.2
    acetyl acetate 670.53
    di(2-ethylhexyl) phthalate 303.5
    ethyl propionate 581.16
    nitromethane 1912.18
    1,2-diethoxyethane 790.04
    benzonitrile 724.06
    trioctyl phosphate 237.63
    1-bromopropane 1213.4
    gamma-valerolactone 1980.13
    n-decanol 299.61
    triethyl phosphate 264.06
    4-methyl-2-pentanol 514.41
    propionitrile 872.96
    vinylene carbonate 976.51
    1,1,2-trichlorotrifluoroethane 1442.27
    DMS 549.68
    cumene 237.17
    2-octanol 329.3
    2-hexanone 889.79
    octyl acetate 440.31
    limonene 373.26
    1,2-dimethoxyethane 1223.91
    ethyl orthosilicate 257.17
    tributyl phosphate 307.68
    diacetone alcohol 948.45
    N,N-dimethylaniline 412.45
    acrylonitrile 911.66
    aniline 608.8
    1,3-propanediol 783.08
    bromobenzene 898.39
    dibromomethane 1956.65
    1,1,2,2-tetrachloroethane 2899.85
    2-methyl-cyclohexyl acetate 509.24
    tetrabutyl urea 390.25
    diisobutyl methanol 340.38
    2-phenylethanol 536.89
    styrene 398.19
    dioctyl adipate 463.92
    dimethyl sulfate 565.82
    ethyl butyrate 554.15
    methyl lactate 485.54
    butyl lactate 478.95
    diethyl carbonate 385.57
    propanediol butyl ether 728.84
    triethyl orthoformate 381.95
    p-tert-butyltoluene 212.67
    methyl 4-tert-butylbenzoate 531.27
    morpholine 1876.68
    tert-butylamine 1124.42
    n-dodecanol 231.48
    dimethoxymethane 884.03
    ethylene carbonate 819.83
    cyrene 527.82
    2-ethoxyethyl acetate 573.33
    2-ethylhexyl acetate 640.7
    1,2,4-trichlorobenzene 865.89
    4-methylpyridine 1200.97
    dibutyl ether 606.6
    2,6-dimethyl-4-heptanol 340.38
    DEF 1114.29
    dimethyl isosorbide 911.89
    tetrachloroethylene 1539.39
    eugenol 502.95
    triacetin 702.78
    span 80 662.35
    1,4-butanediol 331.14
    1,1-dichloroethane 2095.29
    2-methyl-1-pentanol 789.0
    methyl formate 604.86
    2-methyl-1-butanol 971.93
    n-decane 91.69
    butyronitrile 1156.58
    3,7-dimethyl-1-octanol 515.56
    1-chlorooctane 383.89
    1-chlorotetradecane 147.96
    n-nonane 97.57
    undecane 67.12
    tert-butylcyclohexane 167.66
    cyclooctane 109.44
    cyclopentanol 1282.78
    tetrahydropyran 1998.69
    tert-amyl methyl ether 838.42
    2,5,8-trioxanonane 856.31
    1-hexene 883.54
    2-isopropoxyethanol 553.26
    2,2,2-trifluoroethanol 463.3
    methyl butyrate 854.0

    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