3-Methylbutyl 4-methylpentanoate

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  • Identifiers

    CAS number
    25415-72-9

    Molecular formula
    C11H22O2

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

  • Odor profile

    Fruity 93.56%
    Apple 66.23%
    Herbal 59.04%
    Oily 50.89%
    Winey 49.73%
    Sweet 43.19%
    Banana 38.08%
    Green 37.55%
    Pineapple 36.85%
    Fermented 33.75%

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  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.25 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point est.
    78.92 ˚C

  • Synonyms

    • 3-methylbutyl 4-methylpentanoate
    • 25415-72-9
    • isopentyl 4-methylpentanoate
    • Pentanoic acid, 4-methyl, 3-methylbutyl ester
    • Pentanoic acid, 4-methyl-, 3-methylbutyl ester
    • SCHEMBL4292777
    • DTXSID40336234
    • XGGPQUVMPUGUIC-UHFFFAOYSA-N
    • Q63395826
    • N-[4-(4-Phenyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-yl]acetamide

  • Applications

    3-Methylbutyl 4-methylpentanoate (CAS 25415-72-9) is a fruity, ripe ester (banana, pear, apple, tropical with a soft creamy-buttery nuance) used to build and reinforce fruit notes in flavor and fragrance applications—including beverages, confectionery, dairy, baked goods, and syrups—as a top-to-heart note and modifier in fine fragrance and home/personal care perfumery (shampoos, soaps, detergents, air care) to round out fruity or spirits-type accords; it is also employed as a GC/MS reference or internal standard and in quality control of aroma materials, as a model compound in sensory research and product development, and occasionally as a low-level odor carrier thanks to its moderate volatility and good solvent compatibility; use should comply with current flavor/fragrance safety limits and good industrial hygiene practices.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 972.65
    methanol 864.4
    isopropanol 942.11
    water 0.81
    ethyl acetate 557.48
    n-propanol 702.02
    acetone 770.78
    n-butanol 738.44
    acetonitrile 420.13
    DMF 811.73
    toluene 337.53
    isobutanol 622.99
    1,4-dioxane 1170.58
    methyl acetate 497.42
    THF 1707.41
    2-butanone 596.29
    n-pentanol 526.01
    sec-butanol 775.98
    n-hexane 233.93
    ethylene glycol 129.83
    NMP 765.21
    cyclohexane 388.15
    DMSO 668.03
    n-butyl acetate 838.19
    n-octanol 403.28
    chloroform 2173.39
    n-propyl acetate 418.54
    acetic acid 852.21
    dichloromethane 1344.67
    cyclohexanone 1142.9
    propylene glycol 303.4
    isopropyl acetate 435.7
    DMAc 706.94
    2-ethoxyethanol 505.75
    isopentanol 708.43
    n-heptane 146.34
    ethyl formate 382.16
    1,2-dichloroethane 824.82
    n-hexanol 851.14
    2-methoxyethanol 771.69
    isobutyl acetate 347.29
    tetrachloromethane 332.02
    n-pentyl acetate 422.45
    transcutol 1654.31
    n-heptanol 374.18
    ethylbenzene 261.86
    MIBK 380.07
    2-propoxyethanol 887.05
    tert-butanol 1162.38
    MTBE 817.28
    2-butoxyethanol 556.75
    propionic acid 541.92
    o-xylene 252.83
    formic acid 198.47
    diethyl ether 540.36
    m-xylene 271.03
    p-xylene 392.46
    chlorobenzene 534.42
    dimethyl carbonate 130.37
    n-octane 61.88
    formamide 211.09
    cyclopentanone 1007.09
    2-pentanone 498.53
    anisole 411.25
    cyclopentyl methyl ether 635.27
    gamma-butyrolactone 999.59
    1-methoxy-2-propanol 697.51
    pyridine 846.32
    3-pentanone 340.45
    furfural 882.01
    n-dodecane 47.66
    diethylene glycol 498.06
    diisopropyl ether 232.14
    tert-amyl alcohol 946.81
    acetylacetone 582.26
    n-hexadecane 54.55
    acetophenone 400.93
    methyl propionate 341.05
    isopentyl acetate 788.12
    trichloroethylene 1671.37
    n-nonanol 351.24
    cyclohexanol 804.9
    benzyl alcohol 368.74
    2-ethylhexanol 533.31
    isooctanol 313.76
    dipropyl ether 460.83
    1,2-dichlorobenzene 513.76
    ethyl lactate 221.92
    propylene carbonate 689.2
    n-methylformamide 337.38
    2-pentanol 567.24
    n-pentane 144.85
    1-propoxy-2-propanol 779.01
    1-methoxy-2-propyl acetate 577.21
    2-(2-methoxypropoxy) propanol 550.62
    mesitylene 204.87
    ε-caprolactone 963.43
    p-cymene 218.14
    epichlorohydrin 1077.29
    1,1,1-trichloroethane 1001.23
    2-aminoethanol 322.86
    morpholine-4-carbaldehyde 850.76
    sulfolane 950.29
    2,2,4-trimethylpentane 93.31
    2-methyltetrahydrofuran 1132.85
    n-hexyl acetate 649.4
    isooctane 74.97
    2-(2-butoxyethoxy)ethanol 707.57
    sec-butyl acetate 342.69
    tert-butyl acetate 510.28
    decalin 160.86
    glycerin 301.39
    diglyme 1070.24
    acrylic acid 391.48
    isopropyl myristate 268.48
    n-butyric acid 958.68
    acetyl acetate 413.87
    di(2-ethylhexyl) phthalate 265.86
    ethyl propionate 327.88
    nitromethane 729.06
    1,2-diethoxyethane 629.03
    benzonitrile 534.49
    trioctyl phosphate 193.12
    1-bromopropane 589.71
    gamma-valerolactone 1236.33
    n-decanol 255.67
    triethyl phosphate 229.88
    4-methyl-2-pentanol 367.81
    propionitrile 421.98
    vinylene carbonate 568.56
    1,1,2-trichlorotrifluoroethane 823.71
    DMS 359.63
    cumene 213.05
    2-octanol 287.82
    2-hexanone 472.56
    octyl acetate 331.77
    limonene 353.75
    1,2-dimethoxyethane 940.48
    ethyl orthosilicate 231.43
    tributyl phosphate 248.0
    diacetone alcohol 567.14
    N,N-dimethylaniline 315.25
    acrylonitrile 434.81
    aniline 409.23
    1,3-propanediol 547.14
    bromobenzene 566.31
    dibromomethane 991.25
    1,1,2,2-tetrachloroethane 1593.32
    2-methyl-cyclohexyl acetate 458.68
    tetrabutyl urea 287.43
    diisobutyl methanol 315.88
    2-phenylethanol 484.6
    styrene 300.75
    dioctyl adipate 381.98
    dimethyl sulfate 197.12
    ethyl butyrate 472.11
    methyl lactate 237.39
    butyl lactate 385.21
    diethyl carbonate 318.19
    propanediol butyl ether 556.79
    triethyl orthoformate 354.28
    p-tert-butyltoluene 224.99
    methyl 4-tert-butylbenzoate 429.24
    morpholine 1370.62
    tert-butylamine 815.57
    n-dodecanol 194.29
    dimethoxymethane 413.73
    ethylene carbonate 520.79
    cyrene 379.37
    2-ethoxyethyl acetate 471.15
    2-ethylhexyl acetate 606.98
    1,2,4-trichlorobenzene 611.73
    4-methylpyridine 824.03
    dibutyl ether 432.47
    2,6-dimethyl-4-heptanol 315.88
    DEF 506.88
    dimethyl isosorbide 753.01
    tetrachloroethylene 970.17
    eugenol 433.77
    triacetin 488.91
    span 80 616.37
    1,4-butanediol 238.97
    1,1-dichloroethane 1016.84
    2-methyl-1-pentanol 523.99
    methyl formate 242.7
    2-methyl-1-butanol 583.95
    n-decane 79.47
    butyronitrile 596.38
    3,7-dimethyl-1-octanol 442.85
    1-chlorooctane 259.03
    1-chlorotetradecane 116.76
    n-nonane 81.22
    undecane 59.69
    tert-butylcyclohexane 150.54
    cyclooctane 109.61
    cyclopentanol 767.19
    tetrahydropyran 1330.71
    tert-amyl methyl ether 535.26
    2,5,8-trioxanonane 734.5
    1-hexene 518.89
    2-isopropoxyethanol 406.93
    2,2,2-trifluoroethanol 227.17
    methyl butyrate 498.53

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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
Eucalyptus botryoides (Uruguay) Eucalyptus botryoides Sm., fam. Myrtaceae 0.7%