3-Methyl-2-butenyl 3-methyl-2-butenoate

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  • Identifiers

    CAS number
    72779-06-7

    Molecular formula
    C10H16O2

    SMILES
    CC(=CCOC(=O)C=C(C)C)C

  • Odor profile

    Fragrance
    Fruity 79.19%
    Green 76.86%
    Herbal 73.32%
    Apple 52.65%
    Chamomile 47.51%
    Sweet 46.27%
    Spicy 40.15%
    Mint 39.65%
    Floral 37.28%
    Rose 34.53%

     

    Flavor
    Sweet 53.95%
    Fruity 52.58%
    Green 50.47%
    Herbal 30.39%
    Spicy 28.71%
    Tropical 28.45%
    Dry 28.39%
    Rose 28.09%
    Berry 27.77%
    Woody 27.21%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.69 (weak base)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    221°C

    Flash point

    • 78.71 ˚C est.

  • Synonyms

    • Prenyl senecioate
    • 72779-06-7
    • 3-methylbut-2-enyl 3-methylbut-2-enoate
    • 2-Butenoic acid, 3-methyl-, 3-methyl-2-butenyl ester
    • 3-Methyl-2-butenyl 3-methyl-2-butenoate
    • EINECS 276-828-3
    • DTXSID7072593
    • 2-Butenoic acid, 3-methyl-, 3-methyl-2-buten-1-yl ester
    • 3-Methyl-2-butenoic acid, 3-methylbut-2-enyl ester
    • SCHEMBL3317341
    • DTXCID9047338
    • NS00037403
    • 3-METHYLBUT-2-EN-1-YL 3-METHYLBUT-2-ENOATE
    • 276-828-3

  • Applications

    3-Methyl-2-butenyl 3-methyl-2-butenoate (CAS 72779-06-7) is used primarily as a fragrance ingredient and aroma component in perfumery and cosmetics/personal care, and may serve as an odorant in household products such as air fresheners and cleaners. In industrial manufacturing, it can be an intermediate in the synthesis of other fragrance compounds, and in coatings and inks, it may function as a fragrance additive to impart specific notes. It may also be evaluated for use as a specialty odorant in polymer formulations. Uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 451.84
    methanol 355.25
    isopropanol 489.4
    water 1.53
    ethyl acetate 408.67
    n-propanol 392.1
    acetone 562.65
    n-butanol 375.51
    acetonitrile 347.69
    DMF 666.98
    toluene 136.91
    isobutanol 337.79
    1,4-dioxane 669.35
    methyl acetate 399.67
    THF 1151.38
    2-butanone 461.87
    n-pentanol 255.82
    sec-butanol 475.54
    n-hexane 139.26
    ethylene glycol 94.98
    NMP 862.91
    cyclohexane 146.01
    DMSO 439.5
    n-butyl acetate 381.74
    n-octanol 276.2
    chloroform 1391.23
    n-propyl acetate 260.66
    acetic acid 738.9
    dichloromethane 824.46
    cyclohexanone 704.46
    propylene glycol 289.18
    isopropyl acetate 289.38
    DMAc 614.05
    2-ethoxyethanol 262.05
    isopentanol 347.52
    n-heptane 85.76
    ethyl formate 236.15
    1,2-dichloroethane 469.64
    n-hexanol 465.56
    2-methoxyethanol 511.24
    isobutyl acetate 201.79
    tetrachloromethane 163.29
    n-pentyl acetate 224.45
    transcutol 910.49
    n-heptanol 226.25
    ethylbenzene 145.08
    MIBK 255.99
    2-propoxyethanol 516.94
    tert-butanol 747.8
    MTBE 435.65
    2-butoxyethanol 298.84
    propionic acid 450.9
    o-xylene 141.84
    formic acid 156.42
    diethyl ether 284.52
    m-xylene 145.88
    p-xylene 208.4
    chlorobenzene 297.67
    dimethyl carbonate 161.8
    n-octane 42.72
    formamide 181.14
    cyclopentanone 830.74
    2-pentanone 361.48
    anisole 284.34
    cyclopentyl methyl ether 493.1
    gamma-butyrolactone 863.84
    1-methoxy-2-propanol 561.77
    pyridine 405.7
    3-pentanone 291.41
    furfural 594.22
    n-dodecane 38.28
    diethylene glycol 333.59
    diisopropyl ether 145.39
    tert-amyl alcohol 637.8
    acetylacetone 437.51
    n-hexadecane 41.9
    acetophenone 284.72
    methyl propionate 342.88
    isopentyl acetate 369.18
    trichloroethylene 1040.82
    n-nonanol 242.16
    cyclohexanol 471.76
    benzyl alcohol 222.27
    2-ethylhexanol 298.19
    isooctanol 190.43
    dipropyl ether 256.15
    1,2-dichlorobenzene 309.95
    ethyl lactate 198.74
    propylene carbonate 613.0
    n-methylformamide 260.23
    2-pentanol 369.82
    n-pentane 96.46
    1-propoxy-2-propanol 457.58
    1-methoxy-2-propyl acetate 373.2
    2-(2-methoxypropoxy) propanol 394.36
    mesitylene 114.73
    ε-caprolactone 638.19
    p-cymene 132.83
    epichlorohydrin 753.85
    1,1,1-trichloroethane 675.04
    2-aminoethanol 234.98
    morpholine-4-carbaldehyde 652.93
    sulfolane 939.38
    2,2,4-trimethylpentane 66.75
    2-methyltetrahydrofuran 775.13
    n-hexyl acetate 431.58
    isooctane 53.24
    2-(2-butoxyethoxy)ethanol 469.94
    sec-butyl acetate 200.98
    tert-butyl acetate 388.73
    decalin 90.12
    glycerin 289.91
    diglyme 604.72
    acrylic acid 352.95
    isopropyl myristate 210.47
    n-butyric acid 598.64
    acetyl acetate 322.8
    di(2-ethylhexyl) phthalate 189.27
    ethyl propionate 260.71
    nitromethane 665.92
    1,2-diethoxyethane 296.89
    benzonitrile 271.57
    trioctyl phosphate 152.37
    1-bromopropane 346.61
    gamma-valerolactone 881.05
    n-decanol 192.79
    triethyl phosphate 168.54
    4-methyl-2-pentanol 229.9
    propionitrile 294.07
    vinylene carbonate 471.48
    1,1,2-trichlorotrifluoroethane 655.85
    DMS 285.47
    cumene 128.35
    2-octanol 190.23
    2-hexanone 293.25
    octyl acetate 263.35
    limonene 209.31
    1,2-dimethoxyethane 429.94
    ethyl orthosilicate 161.43
    tributyl phosphate 191.21
    diacetone alcohol 501.28
    N,N-dimethylaniline 225.7
    acrylonitrile 305.75
    aniline 248.07
    1,3-propanediol 348.08
    bromobenzene 284.38
    dibromomethane 642.75
    1,1,2,2-tetrachloroethane 1062.37
    2-methyl-cyclohexyl acetate 312.92
    tetrabutyl urea 231.35
    diisobutyl methanol 190.62
    2-phenylethanol 269.64
    styrene 161.55
    dioctyl adipate 285.24
    dimethyl sulfate 249.51
    ethyl butyrate 283.59
    methyl lactate 261.29
    butyl lactate 240.52
    diethyl carbonate 218.94
    propanediol butyl ether 364.23
    triethyl orthoformate 219.73
    p-tert-butyltoluene 139.32
    methyl 4-tert-butylbenzoate 354.08
    morpholine 819.84
    tert-butylamine 476.54
    n-dodecanol 156.69
    dimethoxymethane 335.5
    ethylene carbonate 408.21
    cyrene 346.51
    2-ethoxyethyl acetate 253.71
    2-ethylhexyl acetate 286.55
    1,2,4-trichlorobenzene 396.76
    4-methylpyridine 424.72
    dibutyl ether 266.45
    2,6-dimethyl-4-heptanol 190.62
    DEF 364.78
    dimethyl isosorbide 607.05
    tetrachloroethylene 520.4
    eugenol 311.24
    triacetin 360.45
    span 80 445.06
    1,4-butanediol 132.56
    1,1-dichloroethane 634.11
    2-methyl-1-pentanol 255.32
    methyl formate 218.5
    2-methyl-1-butanol 322.52
    n-decane 60.19
    butyronitrile 331.29
    3,7-dimethyl-1-octanol 280.99
    1-chlorooctane 191.95
    1-chlorotetradecane 92.07
    n-nonane 61.85
    undecane 46.57
    tert-butylcyclohexane 94.69
    cyclooctane 51.02
    cyclopentanol 569.71
    tetrahydropyran 683.2
    tert-amyl methyl ether 339.84
    2,5,8-trioxanonane 488.03
    1-hexene 273.63
    2-isopropoxyethanol 232.03
    2,2,2-trifluoroethanol 220.57
    methyl butyrate 327.18

    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