2-Methylallyl isobutyrate

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  • Identifiers

    CAS number
    816-73-9

    Molecular formula
    C8H14O2

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

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fruity 95.57%
    Sweet 61.35%
    Ethereal 60.45%
    Apple 51.61%
    Pineapple 47.46%
    Tropical 44.36%
    Rummy 41.8%
    Banana 37.92%
    Pungent 37.75%
    Fresh 36.8%

    Scent© AI

  • Properties

    XLogP3-AA
    2.4

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    155°C

    Flash point est.
    45.89 ˚C

  • Synonyms

    • 2-Methylallyl isobutyrate
    • 816-73-9
    • 2-methylprop-2-enyl 2-methylpropanoate
    • Isobutyric acid, 2-methylallyl ester
    • Propanoic acid, 2-methyl-, 2-methyl-2-propenyl ester
    • EINECS 212-437-6
    • DTXSID1061158
    • Propanoic acid, 2-methyl-, 2-methyl-2-propen-1-yl ester
    • Methallylisobutyrat
    • SCHEMBL2608303
    • DTXCID9048227
    • DB-251600
    • NS00038146
    • 212-437-6

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 579.34
    methanol 639.7
    isopropanol 431.69
    water 3.3
    ethyl acetate 216.65
    n-propanol 433.76
    acetone 264.53
    n-butanol 488.62
    acetonitrile 276.21
    DMF 315.03
    toluene 217.05
    isobutanol 358.89
    1,4-dioxane 472.69
    methyl acetate 255.29
    THF 575.33
    2-butanone 353.93
    n-pentanol 458.01
    sec-butanol 516.65
    n-hexane 128.14
    ethylene glycol 94.84
    NMP 333.8
    cyclohexane 120.38
    DMSO 240.27
    n-butyl acetate 438.19
    n-octanol 352.35
    chloroform 854.29
    n-propyl acetate 245.91
    acetic acid 371.09
    dichloromethane 645.64
    cyclohexanone 403.17
    propylene glycol 156.21
    isopropyl acetate 155.62
    DMAc 380.64
    2-ethoxyethanol 405.83
    isopentanol 448.68
    n-heptane 104.78
    ethyl formate 251.8
    1,2-dichloroethane 311.09
    n-hexanol 538.25
    2-methoxyethanol 472.88
    isobutyl acetate 182.78
    tetrachloromethane 150.53
    n-pentyl acetate 249.46
    transcutol 763.27
    n-heptanol 311.02
    ethylbenzene 224.66
    MIBK 200.5
    2-propoxyethanol 475.05
    tert-butanol 511.96
    MTBE 409.24
    2-butoxyethanol 356.15
    propionic acid 249.65
    o-xylene 186.27
    formic acid 158.93
    diethyl ether 284.69
    m-xylene 172.29
    p-xylene 301.14
    chlorobenzene 240.09
    dimethyl carbonate 61.21
    n-octane 56.55
    formamide 171.27
    cyclopentanone 346.45
    2-pentanone 263.01
    anisole 320.39
    cyclopentyl methyl ether 267.26
    gamma-butyrolactone 318.67
    1-methoxy-2-propanol 338.39
    pyridine 407.22
    3-pentanone 181.84
    furfural 428.8
    n-dodecane 51.49
    diethylene glycol 273.2
    diisopropyl ether 112.24
    tert-amyl alcohol 579.59
    acetylacetone 188.93
    n-hexadecane 54.72
    acetophenone 298.97
    methyl propionate 158.88
    isopentyl acetate 416.04
    trichloroethylene 583.57
    n-nonanol 296.85
    cyclohexanol 356.71
    benzyl alcohol 310.21
    2-ethylhexanol 396.9
    isooctanol 252.19
    dipropyl ether 251.21
    1,2-dichlorobenzene 225.5
    ethyl lactate 139.64
    propylene carbonate 273.86
    n-methylformamide 202.83
    2-pentanol 360.22
    n-pentane 102.63
    1-propoxy-2-propanol 403.83
    1-methoxy-2-propyl acetate 247.35
    2-(2-methoxypropoxy) propanol 333.5
    mesitylene 119.41
    ε-caprolactone 393.51
    p-cymene 186.11
    epichlorohydrin 461.12
    1,1,1-trichloroethane 356.35
    2-aminoethanol 232.04
    morpholine-4-carbaldehyde 428.78
    sulfolane 313.8
    2,2,4-trimethylpentane 75.89
    2-methyltetrahydrofuran 534.69
    n-hexyl acetate 384.08
    isooctane 54.06
    2-(2-butoxyethoxy)ethanol 418.6
    sec-butyl acetate 192.55
    tert-butyl acetate 196.21
    decalin 92.38
    glycerin 158.84
    diglyme 597.21
    acrylic acid 203.88
    isopropyl myristate 177.1
    n-butyric acid 377.52
    acetyl acetate 133.97
    di(2-ethylhexyl) phthalate 180.49
    ethyl propionate 181.87
    nitromethane 332.06
    1,2-diethoxyethane 350.3
    benzonitrile 371.82
    trioctyl phosphate 143.88
    1-bromopropane 308.99
    gamma-valerolactone 461.09
    n-decanol 223.64
    triethyl phosphate 138.77
    4-methyl-2-pentanol 229.5
    propionitrile 283.49
    vinylene carbonate 269.63
    1,1,2-trichlorotrifluoroethane 350.44
    DMS 162.36
    cumene 182.93
    2-octanol 247.87
    2-hexanone 320.92
    octyl acetate 237.66
    limonene 254.58
    1,2-dimethoxyethane 627.12
    ethyl orthosilicate 145.88
    tributyl phosphate 158.24
    diacetone alcohol 268.9
    N,N-dimethylaniline 251.43
    acrylonitrile 280.23
    aniline 228.51
    1,3-propanediol 336.3
    bromobenzene 251.79
    dibromomethane 489.73
    1,1,2,2-tetrachloroethane 519.87
    2-methyl-cyclohexyl acetate 290.23
    tetrabutyl urea 191.13
    diisobutyl methanol 206.66
    2-phenylethanol 327.48
    styrene 241.22
    dioctyl adipate 239.52
    dimethyl sulfate 79.72
    ethyl butyrate 289.39
    methyl lactate 110.23
    butyl lactate 222.71
    diethyl carbonate 194.35
    propanediol butyl ether 345.04
    triethyl orthoformate 197.7
    p-tert-butyltoluene 171.25
    methyl 4-tert-butylbenzoate 253.99
    morpholine 541.54
    tert-butylamine 415.4
    n-dodecanol 177.06
    dimethoxymethane 202.61
    ethylene carbonate 207.34
    cyrene 261.68
    2-ethoxyethyl acetate 250.22
    2-ethylhexyl acetate 359.27
    1,2,4-trichlorobenzene 275.89
    4-methylpyridine 451.59
    dibutyl ether 286.74
    2,6-dimethyl-4-heptanol 206.66
    DEF 289.36
    dimethyl isosorbide 415.17
    tetrachloroethylene 341.8
    eugenol 279.67
    triacetin 246.86
    span 80 326.69
    1,4-butanediol 193.94
    1,1-dichloroethane 373.98
    2-methyl-1-pentanol 472.43
    methyl formate 151.15
    2-methyl-1-butanol 427.03
    n-decane 78.19
    butyronitrile 396.54
    3,7-dimethyl-1-octanol 331.13
    1-chlorooctane 202.41
    1-chlorotetradecane 99.16
    n-nonane 76.48
    undecane 60.82
    tert-butylcyclohexane 101.16
    cyclooctane 50.36
    cyclopentanol 317.54
    tetrahydropyran 484.7
    tert-amyl methyl ether 359.31
    2,5,8-trioxanonane 439.37
    1-hexene 320.69
    2-isopropoxyethanol 310.08
    2,2,2-trifluoroethanol 108.26
    methyl butyrate 295.31

    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

Botanical

Name CAS Botanical Proportion
Roman chamomile (Japan) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.34%
Roman chamomile (Germany) 1a hydrodistillate 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.88%