2-Pentyl 2-methylpentanoate

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  • Identifiers

    CAS number
    90397-36-7

    Molecular formula
    C11H22O2

    SMILES
    CCCC(C)C(=O)OC(C)CCC

  • Odor profile

    Fragrance
    Fruity 93.33%
    Apple 60.54%
    Herbal 52.75%
    Oily 49.79%
    Fatty 45.52%
    Winey 44.86%
    Green 40.63%
    Floral 35.9%
    Pear 33.8%
    Waxy 32.63%

     

    Flavor
    Fruity 87.45%
    Green 67.69%
    Tropical 49.13%
    Apple 46.95%
    Pineapple 43.66%
    Berry 38.42%
    Sweet 37.78%
    Pear 31.45%
    Oily 31.17%
    Herbal 31.15%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.5 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    200°C

    Flash point

    • 76.59 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water; soluble in fats and oils
    • Soluble (in ethanol)

  • Synonyms

    • 2-Pentyl 2-methylpentanoate
    • FEMA no. 4401
    • UNII-F9V9W3014W
    • (+/-)-2-Pentyl 2-methylpentanoate
    • 2-Pentyl 2-methylpentanoate, (+/-)-
    • F9V9W3014W
    • Pentanoic acid, 2-methyl-, 1-methylbutyl ester
    • 90397-36-7
    • 2-PENTYL 2-METHYLPENTANOATE [FHFI]
    • pentan-2-yl 2-methylpentanoate
    • SCHEMBL9012298
    • DTXSID30920404
    • Q27277868

  • Applications

    2-Pentyl 2-methylpentanoate (CAS 90397-36-7) is used primarily as a fragrance ingredient and odorant in perfumery and personal care, and may be considered for use as a flavor/aroma component in flavor formulations; it also appears in household products such as cleaners and air fresheners to impart a fruity scent; additionally, the ester can serve as an intermediate or precursor in the synthesis of other aroma compounds for the fragrance industry and may be applied in coating, ink, and related industrial formulations as a fragrance additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9837.0
    methanol 9842.73
    isopropanol 10475.81
    water 2.5
    ethyl acetate 6751.54
    n-propanol 8555.48
    acetone 8798.24
    n-butanol 8476.01
    acetonitrile 7292.87
    DMF 6692.93
    toluene 3486.8
    isobutanol 8202.75
    1,4-dioxane 8752.54
    methyl acetate 4714.26
    THF 9538.48
    2-butanone 6517.25
    n-pentanol 5871.85
    sec-butanol 9802.84
    n-hexane 4030.61
    ethylene glycol 723.68
    NMP 5510.45
    cyclohexane 4820.36
    DMSO 4584.15
    n-butyl acetate 8547.72
    n-octanol 3481.96
    chloroform 17474.45
    n-propyl acetate 4538.0
    acetic acid 6343.47
    dichloromethane 12989.96
    cyclohexanone 11191.37
    propylene glycol 1453.63
    isopropyl acetate 4780.65
    DMAc 4802.75
    2-ethoxyethanol 4070.79
    isopentanol 8403.81
    n-heptane 1499.8
    ethyl formate 4331.11
    1,2-dichloroethane 8215.34
    n-hexanol 7699.28
    2-methoxyethanol 5720.25
    isobutyl acetate 2980.26
    tetrachloromethane 3646.16
    n-pentyl acetate 4476.32
    transcutol 8392.98
    n-heptanol 3099.13
    ethylbenzene 2410.73
    MIBK 3966.63
    2-propoxyethanol 6038.96
    tert-butanol 10180.01
    MTBE 10631.55
    2-butoxyethanol 3422.96
    propionic acid 4518.29
    o-xylene 2254.0
    formic acid 1336.3
    diethyl ether 8952.44
    m-xylene 2184.71
    p-xylene 3451.84
    chlorobenzene 5408.12
    dimethyl carbonate 1117.71
    n-octane 671.78
    formamide 1546.48
    cyclopentanone 7606.35
    2-pentanone 6183.73
    anisole 3073.02
    cyclopentyl methyl ether 5766.66
    gamma-butyrolactone 7132.08
    1-methoxy-2-propanol 4373.43
    pyridine 8167.94
    3-pentanone 4011.49
    furfural 5416.87
    n-dodecane 400.55
    diethylene glycol 2523.59
    diisopropyl ether 2877.62
    tert-amyl alcohol 9749.87
    acetylacetone 4359.59
    n-hexadecane 473.89
    acetophenone 2669.64
    methyl propionate 3492.1
    isopentyl acetate 7101.0
    trichloroethylene 13357.06
    n-nonanol 2691.89
    cyclohexanol 8805.72
    benzyl alcohol 2616.19
    2-ethylhexanol 4464.18
    isooctanol 2547.31
    dipropyl ether 4304.57
    1,2-dichlorobenzene 4049.74
    ethyl lactate 1245.3
    propylene carbonate 4404.38
    n-methylformamide 3592.29
    2-pentanol 7064.49
    n-pentane 2544.16
    1-propoxy-2-propanol 4803.86
    1-methoxy-2-propyl acetate 3539.14
    2-(2-methoxypropoxy) propanol 2046.04
    mesitylene 1547.52
    ε-caprolactone 8630.28
    p-cymene 1521.61
    epichlorohydrin 8109.67
    1,1,1-trichloroethane 9682.11
    2-aminoethanol 2186.34
    morpholine-4-carbaldehyde 4915.28
    sulfolane 6066.24
    2,2,4-trimethylpentane 1044.41
    2-methyltetrahydrofuran 10006.2
    n-hexyl acetate 5875.2
    isooctane 751.56
    2-(2-butoxyethoxy)ethanol 3038.19
    sec-butyl acetate 3318.38
    tert-butyl acetate 4033.37
    decalin 1436.63
    glycerin 1334.56
    diglyme 5338.67
    acrylic acid 3033.11
    isopropyl myristate 1663.21
    n-butyric acid 8568.79
    acetyl acetate 3214.99
    di(2-ethylhexyl) phthalate 1233.26
    ethyl propionate 3222.37
    nitromethane 6575.76
    1,2-diethoxyethane 5138.45
    benzonitrile 4808.29
    trioctyl phosphate 1030.91
    1-bromopropane 7448.58
    gamma-valerolactone 8124.99
    n-decanol 1771.63
    triethyl phosphate 1199.67
    4-methyl-2-pentanol 3331.12
    propionitrile 6932.5
    vinylene carbonate 4083.13
    1,1,2-trichlorotrifluoroethane 4736.96
    DMS 2217.54
    cumene 1605.2
    2-octanol 2740.67
    2-hexanone 5066.22
    octyl acetate 2157.48
    limonene 2636.02
    1,2-dimethoxyethane 8210.67
    ethyl orthosilicate 1307.74
    tributyl phosphate 1377.2
    diacetone alcohol 3272.78
    N,N-dimethylaniline 2119.78
    acrylonitrile 5619.2
    aniline 3527.94
    1,3-propanediol 3640.37
    bromobenzene 5969.24
    dibromomethane 10277.22
    1,1,2,2-tetrachloroethane 12116.82
    2-methyl-cyclohexyl acetate 2563.63
    tetrabutyl urea 1581.38
    diisobutyl methanol 2030.79
    2-phenylethanol 3019.07
    styrene 2962.43
    dioctyl adipate 1921.91
    dimethyl sulfate 1431.35
    ethyl butyrate 3648.0
    methyl lactate 1262.52
    butyl lactate 2421.01
    diethyl carbonate 2023.25
    propanediol butyl ether 2808.88
    triethyl orthoformate 2248.43
    p-tert-butyltoluene 1407.47
    methyl 4-tert-butylbenzoate 2067.59
    morpholine 10647.37
    tert-butylamine 7802.71
    n-dodecanol 1276.01
    dimethoxymethane 3641.68
    ethylene carbonate 4096.24
    cyrene 1540.76
    2-ethoxyethyl acetate 3429.81
    2-ethylhexyl acetate 5393.9
    1,2,4-trichlorobenzene 4079.11
    4-methylpyridine 8800.56
    dibutyl ether 4758.79
    2,6-dimethyl-4-heptanol 2030.79
    DEF 6338.25
    dimethyl isosorbide 3008.19
    tetrachloroethylene 8299.19
    eugenol 1961.07
    triacetin 2398.16
    span 80 2323.37
    1,4-butanediol 1796.05
    1,1-dichloroethane 11142.98
    2-methyl-1-pentanol 5771.65
    methyl formate 2580.31
    2-methyl-1-butanol 8000.67
    n-decane 828.86
    butyronitrile 9569.69
    3,7-dimethyl-1-octanol 3146.99
    1-chlorooctane 2671.2
    1-chlorotetradecane 873.08
    n-nonane 953.14
    undecane 540.23
    tert-butylcyclohexane 1343.74
    cyclooctane 1196.14
    cyclopentanol 7030.67
    tetrahydropyran 13567.87
    tert-amyl methyl ether 6292.99
    2,5,8-trioxanonane 2898.79
    1-hexene 8039.64
    2-isopropoxyethanol 3113.36
    2,2,2-trifluoroethanol 1417.35
    methyl butyrate 5413.52

    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