Methyl 4-methylhexanoate

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  • Identifiers

    CAS number
    2177-82-4

    Molecular formula
    C8H16O2

    SMILES
    CCC(C)CCC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 97.11%
    Sweet 64.56%
    Apple 56.22%
    Green 56.07%
    Pineapple 50.84%
    Banana 49.53%
    Tropical 45.85%
    Winey 42.41%
    Fatty 42.08%
    Waxy 41.5%

     

    Flavor
    Fruity 68.26%
    Green 57.49%
    Waxy 44.93%
    Sweet 41.41%
    Floral 40.76%
    Tropical 40.11%
    Apple 39.67%
    Pineapple 33.63%
    Oily 32.88%
    Fruit 31.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.66 (weak base)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    166°C

    Flash point

    • 54.09 ˚C est.

  • Synonyms

    • Methyl 4-methylhexanoate
    • 2177-82-4
    • DTXSID90334184
    • RefChem:1089475
    • DTXCID00285274
    • SCHEMBL3685300
    • SCHEMBL7673052
    • SCHEMBL11330005
    • OTOLBWRSIUFKOJ-UHFFFAOYSA-N
    • Hexanoic acid,4-methyl-,methyl ester
    • AKOS006280247
    • Hexanoic acid, 4-methyl-, methyl ester
    • 2177-82-4

  • Applications

    Methyl 4-methylhexanoate is used as a fragrance ingredient and odorant in perfumery and personal care products; it is also evaluated for flavor/aroma applications in food processing under local regulatory controls; in industrial contexts it can function as a solvent and as an intermediate for the synthesis of other esters, and it serves as a building block for polymer and plastic materials; it may also be used in cleaning formulations and household products as a solvent or fragrance component.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2121.26
    methanol 2272.53
    isopropanol 1547.16
    water 2.13
    ethyl acetate 893.55
    n-propanol 1282.17
    acetone 953.67
    n-butanol 1166.03
    acetonitrile 900.78
    DMF 959.06
    toluene 343.29
    isobutanol 842.12
    1,4-dioxane 2040.34
    methyl acetate 748.25
    THF 1626.72
    2-butanone 723.52
    n-pentanol 688.27
    sec-butanol 1002.94
    n-hexane 51.66
    ethylene glycol 291.16
    NMP 604.22
    cyclohexane 135.93
    DMSO 840.23
    n-butyl acetate 651.66
    n-octanol 233.83
    chloroform 2113.56
    n-propyl acetate 400.36
    acetic acid 1245.3
    dichloromethane 1638.85
    cyclohexanone 1071.29
    propylene glycol 470.68
    isopropyl acetate 434.32
    DMAc 633.54
    2-ethoxyethanol 840.58
    isopentanol 877.2
    n-heptane 33.6
    ethyl formate 627.14
    1,2-dichloroethane 869.41
    n-hexanol 692.55
    2-methoxyethanol 1508.12
    isobutyl acetate 235.3
    tetrachloromethane 326.76
    n-pentyl acetate 297.84
    transcutol 1911.36
    n-heptanol 250.48
    ethylbenzene 174.21
    MIBK 304.96
    2-propoxyethanol 924.62
    tert-butanol 1648.2
    MTBE 808.78
    2-butoxyethanol 475.23
    propionic acid 768.21
    o-xylene 207.79
    formic acid 401.7
    diethyl ether 707.13
    m-xylene 214.97
    p-xylene 246.84
    chlorobenzene 514.68
    dimethyl carbonate 116.37
    n-octane 13.85
    formamide 483.67
    cyclopentanone 862.67
    2-pentanone 585.2
    anisole 413.06
    cyclopentyl methyl ether 541.49
    gamma-butyrolactone 939.66
    1-methoxy-2-propanol 998.34
    pyridine 1351.04
    3-pentanone 289.47
    furfural 1022.29
    n-dodecane 13.38
    diethylene glycol 637.64
    diisopropyl ether 150.87
    tert-amyl alcohol 1042.8
    acetylacetone 545.82
    n-hexadecane 15.32
    acetophenone 329.82
    methyl propionate 404.32
    isopentyl acetate 524.08
    trichloroethylene 1640.0
    n-nonanol 197.52
    cyclohexanol 848.9
    benzyl alcohol 427.73
    2-ethylhexanol 351.36
    isooctanol 195.21
    dipropyl ether 284.62
    1,2-dichlorobenzene 397.16
    ethyl lactate 180.43
    propylene carbonate 558.49
    n-methylformamide 639.03
    2-pentanol 623.12
    n-pentane 57.71
    1-propoxy-2-propanol 615.63
    1-methoxy-2-propyl acetate 448.94
    2-(2-methoxypropoxy) propanol 398.78
    mesitylene 121.54
    ε-caprolactone 972.85
    p-cymene 112.46
    epichlorohydrin 1315.81
    1,1,1-trichloroethane 955.65
    2-aminoethanol 720.43
    morpholine-4-carbaldehyde 1063.62
    sulfolane 762.85
    2,2,4-trimethylpentane 34.73
    2-methyltetrahydrofuran 1286.81
    n-hexyl acetate 397.38
    isooctane 25.86
    2-(2-butoxyethoxy)ethanol 579.36
    sec-butyl acetate 275.06
    tert-butyl acetate 405.62
    decalin 51.22
    glycerin 476.48
    diglyme 1048.53
    acrylic acid 566.0
    isopropyl myristate 130.88
    n-butyric acid 1224.33
    acetyl acetate 418.3
    di(2-ethylhexyl) phthalate 159.24
    ethyl propionate 303.6
    nitromethane 1275.66
    1,2-diethoxyethane 562.51
    benzonitrile 617.5
    trioctyl phosphate 100.31
    1-bromopropane 602.77
    gamma-valerolactone 1394.56
    n-decanol 135.31
    triethyl phosphate 139.1
    4-methyl-2-pentanol 298.77
    propionitrile 747.82
    vinylene carbonate 537.17
    1,1,2-trichlorotrifluoroethane 874.59
    DMS 248.57
    cumene 115.68
    2-octanol 164.53
    2-hexanone 397.11
    octyl acetate 172.56
    limonene 179.58
    1,2-dimethoxyethane 1146.0
    ethyl orthosilicate 147.78
    tributyl phosphate 128.91
    diacetone alcohol 511.45
    N,N-dimethylaniline 224.58
    acrylonitrile 779.73
    aniline 592.99
    1,3-propanediol 995.56
    bromobenzene 501.38
    dibromomethane 1035.95
    1,1,2,2-tetrachloroethane 1319.73
    2-methyl-cyclohexyl acetate 266.08
    tetrabutyl urea 145.33
    diisobutyl methanol 172.64
    2-phenylethanol 425.17
    styrene 248.52
    dioctyl adipate 215.34
    dimethyl sulfate 175.88
    ethyl butyrate 381.98
    methyl lactate 224.11
    butyl lactate 230.0
    diethyl carbonate 244.46
    propanediol butyl ether 418.57
    triethyl orthoformate 248.09
    p-tert-butyltoluene 117.44
    methyl 4-tert-butylbenzoate 274.61
    morpholine 2492.44
    tert-butylamine 1008.89
    n-dodecanol 98.29
    dimethoxymethane 491.39
    ethylene carbonate 459.51
    cyrene 304.01
    2-ethoxyethyl acetate 421.94
    2-ethylhexyl acetate 381.61
    1,2,4-trichlorobenzene 483.08
    4-methylpyridine 1112.4
    dibutyl ether 223.93
    2,6-dimethyl-4-heptanol 172.64
    DEF 580.64
    dimethyl isosorbide 540.49
    tetrachloroethylene 865.46
    eugenol 308.84
    triacetin 330.08
    span 80 413.29
    1,4-butanediol 347.28
    1,1-dichloroethane 1085.82
    2-methyl-1-pentanol 529.29
    methyl formate 382.67
    2-methyl-1-butanol 716.9
    n-decane 22.56
    butyronitrile 950.1
    3,7-dimethyl-1-octanol 244.34
    1-chlorooctane 111.4
    1-chlorotetradecane 42.72
    n-nonane 21.04
    undecane 16.69
    tert-butylcyclohexane 48.82
    cyclooctane 27.67
    cyclopentanol 820.2
    tetrahydropyran 1586.45
    tert-amyl methyl ether 455.82
    2,5,8-trioxanonane 649.28
    1-hexene 254.81
    2-isopropoxyethanol 524.49
    2,2,2-trifluoroethanol 266.95
    methyl butyrate 470.35

    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