3-Methylpentyl hexanoate

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  • Identifiers

    CAS number
    84254-86-4

    Molecular formula
    C12H24O2

    SMILES
    CCCCCC(=O)OCCC(C)CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 94.63%
    Green 70.72%
    Apple 64.57%
    Winey 57.5%
    Herbal 53.67%
    Oily 52.98%
    Sweet 47.56%
    Banana 43.33%
    Waxy 43.01%
    Pineapple 42.16%

     

    Flavor
    Fruity 80.17%
    Green 68.61%
    Waxy 47.89%
    Sweet 46.81%
    Apple 46.53%
    Pineapple 44.71%
    Tropical 43.43%
    Herbal 40.51%
    Pear 39.47%
    Oily 37.56%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.94 (neutral)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    238°C

    Flash point

    • 95.79 ˚C est.

  • Synonyms

    • 3-Methylpentyl hexanoate
    • 84254-86-4
    • EINECS 282-532-5
    • 3-Ethylbutyl hexanoate
    • 3-methyl pentyl hexanoate
    • SCHEMBL10001375
    • DTXSID601004514
    • NS00058771
    • 84254-86-4

  • Applications

    3-Methylpentyl hexanoate (CAS 84254-86-4) is an ester primarily used as a fragrance ingredient and odorant in perfumery and cosmetics, imparting fruity, fresh notes. In cosmetics and personal care, it contributes to fragrance profiles in products such as creams, lotions, and sprays; in household cleaning products, it provides a pleasant scent in detergents and surface cleaners. In coatings, inks, and plastics-related formulations, it may serve as a fragrance additive or scent modifier to enhance consumer perception. As an intermediate in fragrance chemistry, it can participate in the synthesis of other aroma compounds, subject to local regulatory limits and formulation requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9030.9
    methanol 9142.21
    isopropanol 6372.19
    water 0.32
    ethyl acetate 8858.34
    n-propanol 6097.66
    acetone 11801.89
    n-butanol 5643.3
    acetonitrile 6651.78
    DMF 6395.03
    toluene 2440.96
    isobutanol 4439.28
    1,4-dioxane 8756.6
    methyl acetate 4923.45
    THF 11430.58
    2-butanone 7409.39
    n-pentanol 3475.1
    sec-butanol 4960.98
    n-hexane 1121.09
    ethylene glycol 486.68
    NMP 4635.39
    cyclohexane 2107.14
    DMSO 7047.42
    n-butyl acetate 6370.67
    n-octanol 1145.9
    chloroform 10769.45
    n-propyl acetate 4310.97
    acetic acid 5054.34
    dichloromethane 10719.38
    cyclohexanone 10834.38
    propylene glycol 972.35
    isopropyl acetate 5401.2
    DMAc 3923.04
    2-ethoxyethanol 3394.81
    isopentanol 4823.05
    n-heptane 391.88
    ethyl formate 3625.87
    1,2-dichloroethane 8378.99
    n-hexanol 3475.91
    2-methoxyethanol 5953.99
    isobutyl acetate 2333.38
    tetrachloromethane 1627.31
    n-pentyl acetate 2740.11
    transcutol 11360.57
    n-heptanol 1136.73
    ethylbenzene 1230.35
    MIBK 3473.74
    2-propoxyethanol 4207.27
    tert-butanol 6781.17
    MTBE 7134.88
    2-butoxyethanol 2102.47
    propionic acid 3348.13
    o-xylene 1264.21
    formic acid 971.1
    diethyl ether 8303.23
    m-xylene 1442.59
    p-xylene 1728.27
    chlorobenzene 3690.03
    dimethyl carbonate 844.33
    n-octane 137.59
    formamide 1796.61
    cyclopentanone 7674.93
    2-pentanone 6960.89
    anisole 2296.95
    cyclopentyl methyl ether 5589.8
    gamma-butyrolactone 7110.41
    1-methoxy-2-propanol 4346.52
    pyridine 8048.71
    3-pentanone 3747.56
    furfural 4803.04
    n-dodecane 90.23
    diethylene glycol 2118.57
    diisopropyl ether 2064.55
    tert-amyl alcohol 4918.83
    acetylacetone 5642.4
    n-hexadecane 110.04
    acetophenone 2004.78
    methyl propionate 3783.29
    isopentyl acetate 5074.86
    trichloroethylene 12917.81
    n-nonanol 999.26
    cyclohexanol 5481.42
    benzyl alcohol 1758.04
    2-ethylhexanol 2084.56
    isooctanol 991.36
    dipropyl ether 2920.37
    1,2-dichlorobenzene 2846.04
    ethyl lactate 1004.49
    propylene carbonate 3683.1
    n-methylformamide 3064.98
    2-pentanol 3832.28
    n-pentane 757.2
    1-propoxy-2-propanol 3369.56
    1-methoxy-2-propyl acetate 3727.37
    2-(2-methoxypropoxy) propanol 1770.48
    mesitylene 873.45
    ε-caprolactone 7779.93
    p-cymene 710.02
    epichlorohydrin 8845.94
    1,1,1-trichloroethane 7338.07
    2-aminoethanol 1613.02
    morpholine-4-carbaldehyde 4984.99
    sulfolane 6104.41
    2,2,4-trimethylpentane 309.23
    2-methyltetrahydrofuran 10457.84
    n-hexyl acetate 3376.45
    isooctane 253.82
    2-(2-butoxyethoxy)ethanol 2807.45
    sec-butyl acetate 3012.16
    tert-butyl acetate 4266.84
    decalin 592.4
    glycerin 983.78
    diglyme 5227.42
    acrylic acid 2131.31
    isopropyl myristate 968.82
    n-butyric acid 7157.23
    acetyl acetate 3913.19
    di(2-ethylhexyl) phthalate 814.13
    ethyl propionate 3347.51
    nitromethane 7546.78
    1,2-diethoxyethane 5424.75
    benzonitrile 3039.52
    trioctyl phosphate 566.51
    1-bromopropane 5684.91
    gamma-valerolactone 8978.9
    n-decanol 663.15
    triethyl phosphate 849.64
    4-methyl-2-pentanol 1807.7
    propionitrile 4617.49
    vinylene carbonate 3046.24
    1,1,2-trichlorotrifluoroethane 4009.46
    DMS 1813.55
    cumene 746.07
    2-octanol 910.9
    2-hexanone 4135.8
    octyl acetate 1188.06
    limonene 1429.3
    1,2-dimethoxyethane 6677.08
    ethyl orthosilicate 913.19
    tributyl phosphate 869.55
    diacetone alcohol 3256.65
    N,N-dimethylaniline 1254.22
    acrylonitrile 4129.44
    aniline 2898.53
    1,3-propanediol 3015.81
    bromobenzene 4147.98
    dibromomethane 7543.79
    1,1,2,2-tetrachloroethane 9870.52
    2-methyl-cyclohexyl acetate 1952.56
    tetrabutyl urea 962.56
    diisobutyl methanol 1067.42
    2-phenylethanol 1961.97
    styrene 1834.82
    dioctyl adipate 1389.73
    dimethyl sulfate 1149.07
    ethyl butyrate 3491.29
    methyl lactate 1122.76
    butyl lactate 1641.95
    diethyl carbonate 1711.31
    propanediol butyl ether 1678.26
    triethyl orthoformate 1806.43
    p-tert-butyltoluene 682.14
    methyl 4-tert-butylbenzoate 1411.1
    morpholine 12629.22
    tert-butylamine 4519.99
    n-dodecanol 468.74
    dimethoxymethane 3708.29
    ethylene carbonate 3038.36
    cyrene 1163.25
    2-ethoxyethyl acetate 3217.92
    2-ethylhexyl acetate 3578.69
    1,2,4-trichlorobenzene 3090.5
    4-methylpyridine 7240.95
    dibutyl ether 2664.61
    2,6-dimethyl-4-heptanol 1067.42
    DEF 6024.65
    dimethyl isosorbide 2720.04
    tetrachloroethylene 6215.39
    eugenol 1356.97
    triacetin 2090.56
    span 80 1797.58
    1,4-butanediol 1013.77
    1,1-dichloroethane 8773.55
    2-methyl-1-pentanol 3006.31
    methyl formate 1870.08
    2-methyl-1-butanol 4132.1
    n-decane 179.83
    butyronitrile 6432.35
    3,7-dimethyl-1-octanol 1306.08
    1-chlorooctane 960.29
    1-chlorotetradecane 299.22
    n-nonane 188.1
    undecane 121.22
    tert-butylcyclohexane 476.52
    cyclooctane 410.26
    cyclopentanol 4470.51
    tetrahydropyran 13455.49
    tert-amyl methyl ether 3754.76
    2,5,8-trioxanonane 2932.37
    1-hexene 3587.52
    2-isopropoxyethanol 2422.42
    2,2,2-trifluoroethanol 984.74
    methyl butyrate 5114.77

    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