Allyl 4-methylpentanoate

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  • Identifiers

    Molecular formula
    C9H16O2

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

  • Odor profile

    Fruity 97.76%
    Pineapple 69.22%
    Apple 65.86%
    Sweet 50.27%
    Winey 43.49%
    Banana 42.56%
    Tropical 41.34%
    Fatty 40.21%
    Ethereal 37.47%
    Cheesy 34.52%

    Scent© AI

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.244491

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    180°C

    Flash point est.
    61.5 ˚C

  • Synonyms

    • Allyl 4-methylpentanoate
    • SCHEMBL7783972
    • Q63408767

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 424.69
    methanol 459.07
    isopropanol 377.1
    water 0.5
    ethyl acetate 170.77
    n-propanol 311.47
    acetone 238.18
    n-butanol 323.38
    acetonitrile 141.18
    DMF 393.25
    toluene 135.95
    isobutanol 251.77
    1,4-dioxane 373.11
    methyl acetate 178.19
    THF 521.09
    2-butanone 229.85
    n-pentanol 273.01
    sec-butanol 324.22
    n-hexane 60.54
    ethylene glycol 74.1
    NMP 258.98
    cyclohexane 65.36
    DMSO 295.18
    n-butyl acetate 294.81
    n-octanol 174.01
    chloroform 508.29
    n-propyl acetate 137.69
    acetic acid 245.13
    dichloromethane 343.58
    cyclohexanone 319.61
    propylene glycol 155.35
    isopropyl acetate 131.58
    DMAc 378.8
    2-ethoxyethanol 264.64
    isopentanol 313.83
    n-heptane 38.2
    ethyl formate 140.63
    1,2-dichloroethane 227.86
    n-hexanol 402.81
    2-methoxyethanol 356.06
    isobutyl acetate 116.31
    tetrachloromethane 69.85
    n-pentyl acetate 146.35
    transcutol 733.58
    n-heptanol 146.91
    ethylbenzene 112.42
    MIBK 152.97
    2-propoxyethanol 421.33
    tert-butanol 461.47
    MTBE 296.77
    2-butoxyethanol 221.05
    propionic acid 183.4
    o-xylene 106.2
    formic acid 69.96
    diethyl ether 177.78
    m-xylene 116.53
    p-xylene 141.31
    chlorobenzene 171.86
    dimethyl carbonate 50.74
    n-octane 19.64
    formamide 68.46
    cyclopentanone 293.52
    2-pentanone 189.65
    anisole 186.41
    cyclopentyl methyl ether 202.04
    gamma-butyrolactone 258.45
    1-methoxy-2-propanol 304.7
    pyridine 296.14
    3-pentanone 121.74
    furfural 297.25
    n-dodecane 19.14
    diethylene glycol 257.84
    diisopropyl ether 74.7
    tert-amyl alcohol 396.31
    acetylacetone 177.36
    n-hexadecane 21.21
    acetophenone 174.88
    methyl propionate 122.98
    isopentyl acetate 281.76
    trichloroethylene 439.33
    n-nonanol 151.11
    cyclohexanol 263.43
    benzyl alcohol 178.45
    2-ethylhexanol 239.64
    isooctanol 123.57
    dipropyl ether 149.62
    1,2-dichlorobenzene 157.87
    ethyl lactate 94.89
    propylene carbonate 197.79
    n-methylformamide 136.1
    2-pentanol 233.95
    n-pentane 42.99
    1-propoxy-2-propanol 326.82
    1-methoxy-2-propyl acetate 221.6
    2-(2-methoxypropoxy) propanol 258.31
    mesitylene 79.26
    ε-caprolactone 280.88
    p-cymene 88.64
    epichlorohydrin 344.15
    1,1,1-trichloroethane 239.46
    2-aminoethanol 161.32
    morpholine-4-carbaldehyde 322.17
    sulfolane 293.3
    2,2,4-trimethylpentane 33.17
    2-methyltetrahydrofuran 360.6
    n-hexyl acetate 234.92
    isooctane 27.87
    2-(2-butoxyethoxy)ethanol 309.4
    sec-butyl acetate 122.37
    tert-butyl acetate 166.56
    decalin 47.29
    glycerin 150.08
    diglyme 449.97
    acrylic acid 140.58
    isopropyl myristate 97.89
    n-butyric acid 298.41
    acetyl acetate 108.02
    di(2-ethylhexyl) phthalate 111.92
    ethyl propionate 113.57
    nitromethane 210.94
    1,2-diethoxyethane 246.09
    benzonitrile 209.6
    trioctyl phosphate 78.05
    1-bromopropane 191.76
    gamma-valerolactone 375.32
    n-decanol 112.72
    triethyl phosphate 91.09
    4-methyl-2-pentanol 159.27
    propionitrile 164.87
    vinylene carbonate 182.75
    1,1,2-trichlorotrifluoroethane 267.04
    DMS 138.0
    cumene 87.87
    2-octanol 115.43
    2-hexanone 190.0
    octyl acetate 124.78
    limonene 132.02
    1,2-dimethoxyethane 394.07
    ethyl orthosilicate 92.5
    tributyl phosphate 93.66
    diacetone alcohol 225.48
    N,N-dimethylaniline 148.67
    acrylonitrile 176.92
    aniline 158.44
    1,3-propanediol 234.02
    bromobenzene 168.54
    dibromomethane 266.58
    1,1,2,2-tetrachloroethane 414.78
    2-methyl-cyclohexyl acetate 167.32
    tetrabutyl urea 124.84
    diisobutyl methanol 133.66
    2-phenylethanol 225.35
    styrene 131.51
    dioctyl adipate 143.83
    dimethyl sulfate 76.76
    ethyl butyrate 168.26
    methyl lactate 99.27
    butyl lactate 143.42
    diethyl carbonate 121.11
    propanediol butyl ether 238.67
    triethyl orthoformate 128.46
    p-tert-butyltoluene 91.67
    methyl 4-tert-butylbenzoate 174.17
    morpholine 457.1
    tert-butylamine 297.26
    n-dodecanol 87.59
    dimethoxymethane 181.3
    ethylene carbonate 150.6
    cyrene 171.67
    2-ethoxyethyl acetate 184.59
    2-ethylhexyl acetate 220.21
    1,2,4-trichlorobenzene 189.69
    4-methylpyridine 312.07
    dibutyl ether 154.44
    2,6-dimethyl-4-heptanol 133.66
    DEF 209.16
    dimethyl isosorbide 312.07
    tetrachloroethylene 244.32
    eugenol 191.0
    triacetin 180.94
    span 80 242.72
    1,4-butanediol 121.17
    1,1-dichloroethane 260.33
    2-methyl-1-pentanol 273.44
    methyl formate 99.5
    2-methyl-1-butanol 271.14
    n-decane 29.68
    butyronitrile 235.49
    3,7-dimethyl-1-octanol 202.41
    1-chlorooctane 99.36
    1-chlorotetradecane 47.84
    n-nonane 28.55
    undecane 23.27
    tert-butylcyclohexane 50.09
    cyclooctane 23.46
    cyclopentanol 240.65
    tetrahydropyran 363.31
    tert-amyl methyl ether 221.18
    2,5,8-trioxanonane 344.71
    1-hexene 177.93
    2-isopropoxyethanol 203.0
    2,2,2-trifluoroethanol 58.02
    methyl butyrate 170.37

    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