2-Methylpropyl hexa-2,4-dienoate

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  • Identifiers

    CAS number
    61041-75-6

    Molecular formula
    C10H16O2

    SMILES
    CC=CC=CC(=O)OCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 92.91%
    Green 82.26%
    Tropical 68.91%
    Sweet 65.12%
    Pineapple 62.02%
    Apple 55.55%
    Pear 51.87%
    Fresh 45.77%
    Waxy 38.12%
    Melon 36.87%

     

    Flavor
    Fruity 36.33%
    Sweet 33.96%
    Green 31.65%
    Spicy 26.6%
    Tropical 22.61%
    Pungent 21.17%
    Hazelnut 20.05%
    Filbert 19.99%
    Cucumber skin 19.24%
    Pear skin 18.75%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.72 (neutral)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    210°C

    Flash point

    • 77.28 ˚C est.

  • Synonyms

    • 61041-75-6
    • 2-methylpropyl hexa-2,4-dienoate
    • Isobutyl 2,4-hexadienoate
    • SCHEMBL28846640
    • DTXSID50892437
    • LPMAVIRJZLOTCU-UHFFFAOYSA-N
    • DB-319672
    • NS00034538
    • 61041-75-6

  • Applications

    2-Methylpropyl hexa-2,4-dienoate (CAS 61041-75-6) is primarily used as an intermediate in fragrance and flavor chemistry, and can serve as a fragrance solvent or fixative component in perfumery and cosmetics. It may be employed as a plasticizer or processing aid in coatings, inks, and polymer formulations due to its unsaturated conjugated diene moiety, and as a building block for specialty polymers or resin systems, including unsaturated polyester resins. In industrial manufacturing, it can act as a solvent or processing aid under appropriate handling and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1053.04
    methanol 957.29
    isopropanol 855.57
    water 0.41
    ethyl acetate 719.22
    n-propanol 734.78
    acetone 1023.96
    n-butanol 818.87
    acetonitrile 582.5
    DMF 1347.11
    toluene 377.38
    isobutanol 661.99
    1,4-dioxane 830.27
    methyl acetate 631.02
    THF 1406.09
    2-butanone 837.72
    n-pentanol 644.61
    sec-butanol 801.81
    n-hexane 186.91
    ethylene glycol 142.71
    NMP 950.95
    cyclohexane 189.61
    DMSO 889.75
    n-butyl acetate 920.3
    n-octanol 360.28
    chloroform 1786.76
    n-propyl acetate 510.58
    acetic acid 806.75
    dichloromethane 1448.8
    cyclohexanone 1018.55
    propylene glycol 277.42
    isopropyl acetate 519.73
    DMAc 1051.35
    2-ethoxyethanol 598.7
    isopentanol 829.42
    n-heptane 92.44
    ethyl formate 457.69
    1,2-dichloroethane 1020.35
    n-hexanol 858.82
    2-methoxyethanol 857.41
    isobutyl acetate 372.68
    tetrachloromethane 218.55
    n-pentyl acetate 418.29
    transcutol 1748.85
    n-heptanol 331.2
    ethylbenzene 273.34
    MIBK 536.39
    2-propoxyethanol 928.87
    tert-butanol 1109.75
    MTBE 943.61
    2-butoxyethanol 486.23
    propionic acid 519.5
    o-xylene 268.83
    formic acid 175.47
    diethyl ether 684.0
    m-xylene 310.86
    p-xylene 356.53
    chlorobenzene 528.92
    dimethyl carbonate 212.96
    n-octane 45.44
    formamide 230.04
    cyclopentanone 1064.53
    2-pentanone 775.29
    anisole 488.61
    cyclopentyl methyl ether 669.89
    gamma-butyrolactone 961.58
    1-methoxy-2-propanol 764.45
    pyridine 770.75
    3-pentanone 470.33
    furfural 887.43
    n-dodecane 39.46
    diethylene glycol 545.93
    diisopropyl ether 262.63
    tert-amyl alcohol 1010.98
    acetylacetone 714.97
    n-hexadecane 42.99
    acetophenone 473.29
    methyl propionate 492.71
    isopentyl acetate 853.58
    trichloroethylene 1957.17
    n-nonanol 298.65
    cyclohexanol 681.81
    benzyl alcohol 411.27
    2-ethylhexanol 512.52
    isooctanol 277.14
    dipropyl ether 399.28
    1,2-dichlorobenzene 495.36
    ethyl lactate 244.7
    propylene carbonate 675.85
    n-methylformamide 469.72
    2-pentanol 684.84
    n-pentane 136.6
    1-propoxy-2-propanol 780.34
    1-methoxy-2-propyl acetate 643.9
    2-(2-methoxypropoxy) propanol 497.0
    mesitylene 204.78
    ε-caprolactone 862.85
    p-cymene 199.54
    epichlorohydrin 1226.88
    1,1,1-trichloroethane 977.37
    2-aminoethanol 341.4
    morpholine-4-carbaldehyde 864.0
    sulfolane 1026.4
    2,2,4-trimethylpentane 90.61
    2-methyltetrahydrofuran 1122.59
    n-hexyl acetate 653.81
    isooctane 77.48
    2-(2-butoxyethoxy)ethanol 638.74
    sec-butyl acetate 412.02
    tert-butyl acetate 592.47
    decalin 122.51
    glycerin 298.56
    diglyme 961.22
    acrylic acid 427.4
    isopropyl myristate 234.72
    n-butyric acid 919.15
    acetyl acetate 426.52
    di(2-ethylhexyl) phthalate 232.3
    ethyl propionate 422.09
    nitromethane 849.25
    1,2-diethoxyethane 636.94
    benzonitrile 544.98
    trioctyl phosphate 169.54
    1-bromopropane 753.01
    gamma-valerolactone 1089.83
    n-decanol 221.44
    triethyl phosphate 209.33
    4-methyl-2-pentanol 413.27
    propionitrile 526.99
    vinylene carbonate 573.24
    1,1,2-trichlorotrifluoroethane 825.01
    DMS 382.67
    cumene 204.05
    2-octanol 248.81
    2-hexanone 632.57
    octyl acetate 304.36
    limonene 325.35
    1,2-dimethoxyethane 974.74
    ethyl orthosilicate 215.86
    tributyl phosphate 215.81
    diacetone alcohol 687.6
    N,N-dimethylaniline 374.81
    acrylonitrile 597.2
    aniline 411.3
    1,3-propanediol 510.78
    bromobenzene 580.64
    dibromomethane 1054.45
    1,1,2,2-tetrachloroethane 1606.31
    2-methyl-cyclohexyl acetate 410.43
    tetrabutyl urea 267.26
    diisobutyl methanol 291.46
    2-phenylethanol 489.09
    styrene 342.26
    dioctyl adipate 334.1
    dimethyl sulfate 311.86
    ethyl butyrate 500.11
    methyl lactate 289.69
    butyl lactate 342.49
    diethyl carbonate 320.99
    propanediol butyl ether 519.79
    triethyl orthoformate 316.72
    p-tert-butyltoluene 203.55
    methyl 4-tert-butylbenzoate 396.12
    morpholine 1069.63
    tert-butylamine 743.45
    n-dodecanol 169.63
    dimethoxymethane 587.86
    ethylene carbonate 467.84
    cyrene 374.85
    2-ethoxyethyl acetate 489.02
    2-ethylhexyl acetate 641.44
    1,2,4-trichlorobenzene 575.0
    4-methylpyridine 933.17
    dibutyl ether 394.32
    2,6-dimethyl-4-heptanol 291.46
    DEF 799.21
    dimethyl isosorbide 667.22
    tetrachloroethylene 897.87
    eugenol 419.92
    triacetin 452.72
    span 80 476.9
    1,4-butanediol 259.32
    1,1-dichloroethane 1134.98
    2-methyl-1-pentanol 662.5
    methyl formate 349.92
    2-methyl-1-butanol 732.62
    n-decane 61.63
    butyronitrile 748.84
    3,7-dimethyl-1-octanol 403.29
    1-chlorooctane 247.82
    1-chlorotetradecane 104.15
    n-nonane 63.73
    undecane 46.89
    tert-butylcyclohexane 125.65
    cyclooctane 64.99
    cyclopentanol 602.44
    tetrahydropyran 1015.36
    tert-amyl methyl ether 695.23
    2,5,8-trioxanonane 691.57
    1-hexene 541.63
    2-isopropoxyethanol 498.41
    2,2,2-trifluoroethanol 199.71
    methyl butyrate 629.3

    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