Propyl 4-methylpentanoate

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  • Identifiers

    CAS number
    25415-68-3

    Molecular formula
    C9H18O2

    SMILES
    CCCOC(=O)CCC(C)C

  • Odor profile

    Fruity 96.21%
    Apple 68.42%
    Pineapple 47.01%
    Winey 46.91%
    Sweet 40.51%
    Herbal 38.16%
    Oily 37.87%
    Banana 37.67%
    Ethereal 32.22%
    Fatty 31.05%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.48 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    178°C

    Flash point est.
    61.91 ˚C

  • Synonyms

    • propyl 4-methylpentanoate
    • 25415-68-3
    • Pentanoic acid, 4-methyl, propyl ester
    • propyl isohexanoate
    • propyl4-methylpentanoate
    • SCHEMBL127983
    • DTXSID001037163
    • ABA41568
    • AKOS008952357
    • EN300-79858
    • G49409
    • Z54727553

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1837.0
    methanol 2066.12
    isopropanol 1683.57
    water 1.35
    ethyl acetate 568.84
    n-propanol 1239.68
    acetone 908.67
    n-butanol 1226.1
    acetonitrile 625.96
    DMF 1190.8
    toluene 397.64
    isobutanol 1015.94
    1,4-dioxane 1251.69
    methyl acetate 553.25
    THF 1516.84
    2-butanone 715.38
    n-pentanol 929.64
    sec-butanol 1257.49
    n-hexane 275.87
    ethylene glycol 279.6
    NMP 706.87
    cyclohexane 320.79
    DMSO 815.46
    n-butyl acetate 947.85
    n-octanol 561.53
    chloroform 2272.48
    n-propyl acetate 419.68
    acetic acid 1070.37
    dichloromethane 1423.41
    cyclohexanone 1102.15
    propylene glycol 512.49
    isopropyl acetate 444.32
    DMAc 853.38
    2-ethoxyethanol 774.94
    isopentanol 1102.69
    n-heptane 148.29
    ethyl formate 498.96
    1,2-dichloroethane 838.08
    n-hexanol 1290.18
    2-methoxyethanol 1209.39
    isobutyl acetate 350.31
    tetrachloromethane 336.9
    n-pentyl acetate 474.0
    transcutol 1790.09
    n-heptanol 493.64
    ethylbenzene 291.56
    MIBK 451.68
    2-propoxyethanol 1219.11
    tert-butanol 1725.21
    MTBE 1047.49
    2-butoxyethanol 687.89
    propionic acid 691.43
    o-xylene 271.25
    formic acid 310.16
    diethyl ether 672.7
    m-xylene 300.08
    p-xylene 394.52
    chlorobenzene 581.66
    dimethyl carbonate 133.59
    n-octane 70.27
    formamide 275.31
    cyclopentanone 928.47
    2-pentanone 603.39
    anisole 475.71
    cyclopentyl methyl ether 620.17
    gamma-butyrolactone 844.28
    1-methoxy-2-propanol 975.04
    pyridine 1058.3
    3-pentanone 340.28
    furfural 942.0
    n-dodecane 59.83
    diethylene glycol 753.08
    diisopropyl ether 242.59
    tert-amyl alcohol 1373.9
    acetylacetone 536.11
    n-hexadecane 66.13
    acetophenone 425.0
    methyl propionate 347.08
    isopentyl acetate 884.86
    trichloroethylene 1570.85
    n-nonanol 455.19
    cyclohexanol 1009.82
    benzyl alcohol 505.69
    2-ethylhexanol 710.1
    isooctanol 396.42
    dipropyl ether 495.02
    1,2-dichlorobenzene 494.11
    ethyl lactate 250.47
    propylene carbonate 622.63
    n-methylformamide 544.75
    2-pentanol 877.29
    n-pentane 199.37
    1-propoxy-2-propanol 952.47
    1-methoxy-2-propyl acetate 564.13
    2-(2-methoxypropoxy) propanol 594.14
    mesitylene 206.01
    ε-caprolactone 933.98
    p-cymene 223.43
    epichlorohydrin 1060.11
    1,1,1-trichloroethane 920.19
    2-aminoethanol 616.85
    morpholine-4-carbaldehyde 909.06
    sulfolane 852.58
    2,2,4-trimethylpentane 101.18
    2-methyltetrahydrofuran 1151.51
    n-hexyl acetate 691.66
    isooctane 85.49
    2-(2-butoxyethoxy)ethanol 778.47
    sec-butyl acetate 340.52
    tert-butyl acetate 481.07
    decalin 149.35
    glycerin 496.78
    diglyme 1176.13
    acrylic acid 524.4
    isopropyl myristate 270.2
    n-butyric acid 1190.45
    acetyl acetate 346.78
    di(2-ethylhexyl) phthalate 278.4
    ethyl propionate 310.75
    nitromethane 784.39
    1,2-diethoxyethane 714.44
    benzonitrile 709.45
    trioctyl phosphate 204.62
    1-bromopropane 741.25
    gamma-valerolactone 1245.11
    n-decanol 322.12
    triethyl phosphate 210.01
    4-methyl-2-pentanol 524.76
    propionitrile 671.12
    vinylene carbonate 589.32
    1,1,2-trichlorotrifluoroethane 857.55
    DMS 337.48
    cumene 223.21
    2-octanol 381.77
    2-hexanone 577.39
    octyl acetate 341.83
    limonene 365.74
    1,2-dimethoxyethane 1204.32
    ethyl orthosilicate 227.19
    tributyl phosphate 245.22
    diacetone alcohol 615.5
    N,N-dimethylaniline 358.95
    acrylonitrile 690.25
    aniline 512.38
    1,3-propanediol 880.15
    bromobenzene 581.69
    dibromomethane 1087.25
    1,1,2,2-tetrachloroethane 1500.21
    2-methyl-cyclohexyl acetate 413.71
    tetrabutyl urea 299.55
    diisobutyl methanol 370.39
    2-phenylethanol 598.31
    styrene 379.31
    dioctyl adipate 360.0
    dimethyl sulfate 191.28
    ethyl butyrate 470.36
    methyl lactate 271.09
    butyl lactate 416.75
    diethyl carbonate 313.52
    propanediol butyl ether 708.39
    triethyl orthoformate 355.36
    p-tert-butyltoluene 223.75
    methyl 4-tert-butylbenzoate 420.39
    morpholine 1563.38
    tert-butylamine 1177.44
    n-dodecanol 243.56
    dimethoxymethane 507.02
    ethylene carbonate 507.17
    cyrene 389.4
    2-ethoxyethyl acetate 506.63
    2-ethylhexyl acetate 660.58
    1,2,4-trichlorobenzene 547.91
    4-methylpyridine 1051.33
    dibutyl ether 500.83
    2,6-dimethyl-4-heptanol 370.39
    DEF 631.42
    dimethyl isosorbide 683.03
    tetrachloroethylene 929.81
    eugenol 475.34
    triacetin 465.25
    span 80 624.79
    1,4-butanediol 442.77
    1,1-dichloroethane 1099.17
    2-methyl-1-pentanol 851.59
    methyl formate 355.5
    2-methyl-1-butanol 940.85
    n-decane 97.19
    butyronitrile 987.26
    3,7-dimethyl-1-octanol 568.53
    1-chlorooctane 315.84
    1-chlorotetradecane 134.03
    n-nonane 98.58
    undecane 73.84
    tert-butylcyclohexane 150.74
    cyclooctane 91.89
    cyclopentanol 953.37
    tetrahydropyran 1387.22
    tert-amyl methyl ether 660.09
    2,5,8-trioxanonane 793.71
    1-hexene 707.44
    2-isopropoxyethanol 592.2
    2,2,2-trifluoroethanol 235.16
    methyl butyrate 530.95

    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