Allyl isobutyrate

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  • Identifiers

    CAS number
    15727-77-2

    Molecular formula
    C7H12O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 98.19%
    Green 70.16%
    Pineapple 70.09%
    Tropical 68.94%
    Apple 68.25%
    Sweet 62.92%
    Ethereal 58.73%
    Banana 51.82%
    Rummy 47.45%
    Fresh 45.5%

     

    Flavor
    Fruity 75.8%
    Sweet 42.17%
    Berry 36.83%
    Tropical 36.51%
    Pineapple 31.73%
    Floral 30.76%
    Pungent 30.56%
    Apple 29.12%
    Strawberry 28.96%
    Butter 28.11%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.78 (neutral)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    138°C

    Flash point

    • 35.01 ˚C est.

  • Synonyms

    • Allyl isobutyrate
    • 15727-77-2
    • prop-2-enyl 2-methylpropanoate
    • prop-2-en-1-yl 2-methylpropanoate
    • Propanoic acid, 2-methyl-, 2-propenyl ester
    • Isobutyric acid, allyl ester
    • allylisobutyrate
    • Isobutyric acid allyl ester
    • EINECS 239-821-6
    • 7KM4S9K38D
    • AI3-21626
    • DTXSID90166240
    • PROPANOIC ACID, 2-METHYL-, 2-PROPEN-1-YL ESTER
    • Allylisobutyrat
    • Allyl 2-methylpropanoate #
    • UNII-7KM4S9K38D
    • SCHEMBL536216
    • DTXCID2088731
    • QAA72777
    • AKOS006243242
    • DB-253733
    • NS00025115
    • EN300-343188
    • Q63399004
    • 239-821-6

  • Applications

    Allyl isobutyrate (CAS number: 15727-77-2) finds practical use in fragrance applications, acting as a fragrance ingredient and fixative to contribute fruity or green notes in perfumery and cosmetic formulations. It may also serve as a solvent or processing aid in coatings, inks, and adhesives. In industrial manufacturing, it can function as an intermediate for the synthesis of ester-based fragrances and specialty polymers. It is sometimes evaluated for use in household product fragrance formulations to help shape odor profiles. The ester functionality also supports its role as a reactive intermediate in select chemical syntheses for fragrance-related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 617.17
    methanol 780.66
    isopropanol 496.03
    water 3.28
    ethyl acetate 385.87
    n-propanol 477.08
    acetone 521.67
    n-butanol 529.98
    acetonitrile 551.91
    DMF 545.48
    toluene 292.18
    isobutanol 411.5
    1,4-dioxane 644.57
    methyl acetate 450.3
    THF 790.09
    2-butanone 600.31
    n-pentanol 515.54
    sec-butanol 573.56
    n-hexane 181.03
    ethylene glycol 101.35
    NMP 616.79
    cyclohexane 187.91
    DMSO 464.96
    n-butyl acetate 662.67
    n-octanol 407.47
    chloroform 1398.15
    n-propyl acetate 431.42
    acetic acid 525.73
    dichloromethane 1289.31
    cyclohexanone 661.35
    propylene glycol 140.02
    isopropyl acetate 250.32
    DMAc 651.48
    2-ethoxyethanol 514.81
    isopentanol 502.9
    n-heptane 147.27
    ethyl formate 411.1
    1,2-dichloroethane 646.95
    n-hexanol 533.72
    2-methoxyethanol 571.67
    isobutyl acetate 266.08
    tetrachloromethane 274.88
    n-pentyl acetate 380.96
    transcutol 1005.31
    n-heptanol 321.14
    ethylbenzene 297.45
    MIBK 287.72
    2-propoxyethanol 532.06
    tert-butanol 609.03
    MTBE 540.2
    2-butoxyethanol 394.63
    propionic acid 379.86
    o-xylene 262.77
    formic acid 183.94
    diethyl ether 440.11
    m-xylene 227.8
    p-xylene 420.64
    chlorobenzene 424.82
    dimethyl carbonate 121.45
    n-octane 78.08
    formamide 226.8
    cyclopentanone 631.51
    2-pentanone 441.46
    anisole 428.85
    cyclopentyl methyl ether 384.43
    gamma-butyrolactone 656.6
    1-methoxy-2-propanol 396.84
    pyridine 617.63
    3-pentanone 340.42
    furfural 710.68
    n-dodecane 70.43
    diethylene glycol 306.33
    diisopropyl ether 163.81
    tert-amyl alcohol 667.3
    acetylacetone 344.88
    n-hexadecane 75.68
    acetophenone 450.85
    methyl propionate 299.99
    isopentyl acetate 539.84
    trichloroethylene 1179.06
    n-nonanol 333.81
    cyclohexanol 446.93
    benzyl alcohol 380.11
    2-ethylhexanol 419.5
    isooctanol 271.69
    dipropyl ether 360.7
    1,2-dichlorobenzene 407.76
    ethyl lactate 189.34
    propylene carbonate 480.2
    n-methylformamide 334.48
    2-pentanol 413.27
    n-pentane 146.49
    1-propoxy-2-propanol 439.19
    1-methoxy-2-propyl acetate 327.54
    2-(2-methoxypropoxy) propanol 395.87
    mesitylene 168.97
    ε-caprolactone 603.43
    p-cymene 235.73
    epichlorohydrin 798.43
    1,1,1-trichloroethane 707.25
    2-aminoethanol 214.94
    morpholine-4-carbaldehyde 616.44
    sulfolane 657.05
    2,2,4-trimethylpentane 99.81
    2-methyltetrahydrofuran 749.89
    n-hexyl acetate 552.87
    isooctane 69.84
    2-(2-butoxyethoxy)ethanol 473.39
    sec-butyl acetate 276.83
    tert-butyl acetate 290.95
    decalin 123.85
    glycerin 161.86
    diglyme 759.25
    acrylic acid 343.56
    isopropyl myristate 243.34
    n-butyric acid 511.71
    acetyl acetate 244.45
    di(2-ethylhexyl) phthalate 225.24
    ethyl propionate 316.57
    nitromethane 621.5
    1,2-diethoxyethane 550.04
    benzonitrile 577.79
    trioctyl phosphate 181.46
    1-bromopropane 533.39
    gamma-valerolactone 712.06
    n-decanol 249.46
    triethyl phosphate 208.02
    4-methyl-2-pentanol 248.4
    propionitrile 464.7
    vinylene carbonate 485.74
    1,1,2-trichlorotrifluoroethane 514.27
    DMS 280.54
    cumene 232.33
    2-octanol 280.08
    2-hexanone 522.8
    octyl acetate 314.39
    limonene 327.9
    1,2-dimethoxyethane 869.72
    ethyl orthosilicate 204.48
    tributyl phosphate 227.55
    diacetone alcohol 334.94
    N,N-dimethylaniline 336.3
    acrylonitrile 523.67
    aniline 298.79
    1,3-propanediol 344.43
    bromobenzene 463.94
    dibromomethane 924.65
    1,1,2,2-tetrachloroethane 914.35
    2-methyl-cyclohexyl acetate 376.64
    tetrabutyl urea 274.29
    diisobutyl methanol 227.13
    2-phenylethanol 372.87
    styrene 340.49
    dioctyl adipate 328.17
    dimethyl sulfate 178.42
    ethyl butyrate 466.66
    methyl lactate 148.95
    butyl lactate 281.93
    diethyl carbonate 331.59
    propanediol butyl ether 341.62
    triethyl orthoformate 277.78
    p-tert-butyltoluene 209.69
    methyl 4-tert-butylbenzoate 329.77
    morpholine 673.79
    tert-butylamine 492.35
    n-dodecanol 197.82
    dimethoxymethane 325.64
    ethylene carbonate 369.75
    cyrene 302.81
    2-ethoxyethyl acetate 381.08
    2-ethylhexyl acetate 462.39
    1,2,4-trichlorobenzene 475.39
    4-methylpyridine 691.15
    dibutyl ether 409.92
    2,6-dimethyl-4-heptanol 227.13
    DEF 491.74
    dimethyl isosorbide 540.9
    tetrachloroethylene 635.01
    eugenol 346.47
    triacetin 387.69
    span 80 359.22
    1,4-butanediol 226.4
    1,1-dichloroethane 718.58
    2-methyl-1-pentanol 524.06
    methyl formate 272.71
    2-methyl-1-butanol 504.64
    n-decane 107.3
    butyronitrile 561.2
    3,7-dimethyl-1-octanol 370.12
    1-chlorooctane 287.9
    1-chlorotetradecane 134.91
    n-nonane 109.56
    undecane 84.13
    tert-butylcyclohexane 130.81
    cyclooctane 72.44
    cyclopentanol 427.45
    tetrahydropyran 686.29
    tert-amyl methyl ether 470.05
    2,5,8-trioxanonane 551.41
    1-hexene 442.44
    2-isopropoxyethanol 380.8
    2,2,2-trifluoroethanol 164.81
    methyl butyrate 508.1

    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