Methyl 5-methylhexanoate

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  • Identifiers

    CAS number
    2177-83-5

    Molecular formula
    C8H16O2

    SMILES
    CC(C)CCCC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 98.22%
    Sweet 73.65%
    Apple 64.62%
    Banana 62.35%
    Pineapple 61.08%
    Green 57.78%
    Tropical 45.33%
    Winey 45.28%
    Ripe 44.29%
    Pear 42.6%

     

    Flavor
    Fruity 68.73%
    Green 45.39%
    Pineapple 43.65%
    Tropical 42.01%
    Apple 40.02%
    Sweet 38.51%
    Floral 34.15%
    Banana 32.88%
    Fruit 32.26%
    Waxy 29.7%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.38 (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

    • 51.16 ˚C est.

  • Synonyms

    • Methyl 5-methylhexanoate
    • methyl 5-methylcaproate
    • Methyl isoheptanoate
    • Hexanoic acid, 5-methyl-, methyl ester
    • DTXSID50334185
    • RefChem:157696
    • DTXCID60285275
    • VMHVFMBDCWCBHO-UHFFFAOYSA-N
    • 2177-83-5
    • Hexanoic acid,5-methyl-, methyl ester
    • METHYL5-METHYLHEXANOATE
    • 5-Methylhexanoic acid methyl ester
    • UA4G97FAB4
    • SCHEMBL130825
    • SCHEMBL130826
    • SCHEMBL6088149
    • SCHEMBL7678203
    • CHEBI:179944
    • LMFA07010957
    • MFCD00190160
    • AKOS006274687
    • G68181
    • 2177-83-5

  • Applications

    Methyl 5-methylhexanoate (CAS 2177-83-5) is commonly evaluated as a fragrance ingredient and odorant in perfumery and personal care products. It may also be used as a flavor compound in taste formulations. In industrial manufacturing, it serves as a chemical intermediate for the synthesis of other branched aliphatic esters for specialty applications. It can function as a solvent or processing aid in fragrance, cosmetic, and related formulations. As with many esters, its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3655.6
    methanol 4264.67
    isopropanol 2620.65
    water 5.62
    ethyl acetate 2637.08
    n-propanol 2293.32
    acetone 3582.99
    n-butanol 2219.26
    acetonitrile 1985.82
    DMF 2395.01
    toluene 559.62
    isobutanol 1751.55
    1,4-dioxane 3611.11
    methyl acetate 1944.15
    THF 4425.8
    2-butanone 2096.47
    n-pentanol 1256.08
    sec-butanol 1964.56
    n-hexane 189.81
    ethylene glycol 620.85
    NMP 2414.4
    cyclohexane 347.68
    DMSO 2049.94
    n-butyl acetate 1389.92
    n-octanol 436.38
    chloroform 4311.03
    n-propyl acetate 1095.59
    acetic acid 4829.37
    dichloromethane 3173.77
    cyclohexanone 3059.8
    propylene glycol 889.77
    isopropyl acetate 1517.06
    DMAc 1787.07
    2-ethoxyethanol 1675.39
    isopentanol 1886.2
    n-heptane 75.94
    ethyl formate 1475.36
    1,2-dichloroethane 2066.01
    n-hexanol 1185.69
    2-methoxyethanol 3165.68
    isobutyl acetate 658.02
    tetrachloromethane 779.76
    n-pentyl acetate 748.72
    transcutol 4488.75
    n-heptanol 456.08
    ethylbenzene 280.83
    MIBK 940.45
    2-propoxyethanol 1851.88
    tert-butanol 3186.05
    MTBE 2208.73
    2-butoxyethanol 983.92
    propionic acid 2182.66
    o-xylene 369.02
    formic acid 1324.97
    diethyl ether 2139.56
    m-xylene 392.56
    p-xylene 406.68
    chlorobenzene 1004.5
    dimethyl carbonate 434.05
    n-octane 29.21
    formamide 1501.98
    cyclopentanone 2885.45
    2-pentanone 1829.39
    anisole 753.57
    cyclopentyl methyl ether 1823.96
    gamma-butyrolactone 3211.83
    1-methoxy-2-propanol 1986.13
    pyridine 2171.92
    3-pentanone 1093.05
    furfural 2378.69
    n-dodecane 25.06
    diethylene glycol 1388.16
    diisopropyl ether 503.76
    tert-amyl alcohol 2182.79
    acetylacetone 1868.77
    n-hexadecane 28.6
    acetophenone 675.98
    methyl propionate 1332.82
    isopentyl acetate 1170.1
    trichloroethylene 4240.22
    n-nonanol 372.69
    cyclohexanol 2079.62
    benzyl alcohol 674.51
    2-ethylhexanol 598.87
    isooctanol 353.75
    dipropyl ether 607.51
    1,2-dichlorobenzene 834.34
    ethyl lactate 404.74
    propylene carbonate 1735.47
    n-methylformamide 1559.22
    2-pentanol 1376.27
    n-pentane 174.81
    1-propoxy-2-propanol 1191.96
    1-methoxy-2-propyl acetate 1156.17
    2-(2-methoxypropoxy) propanol 767.8
    mesitylene 256.34
    ε-caprolactone 2689.22
    p-cymene 189.8
    epichlorohydrin 3309.39
    1,1,1-trichloroethane 2522.05
    2-aminoethanol 1302.16
    morpholine-4-carbaldehyde 2521.35
    sulfolane 2579.82
    2,2,4-trimethylpentane 100.85
    2-methyltetrahydrofuran 3458.96
    n-hexyl acetate 1043.6
    isooctane 70.76
    2-(2-butoxyethoxy)ethanol 1234.63
    sec-butyl acetate 796.81
    tert-butyl acetate 1424.79
    decalin 126.77
    glycerin 1029.4
    diglyme 2015.57
    acrylic acid 1674.75
    isopropyl myristate 299.31
    n-butyric acid 3408.23
    acetyl acetate 1517.45
    di(2-ethylhexyl) phthalate 318.9
    ethyl propionate 883.46
    nitromethane 4491.16
    1,2-diethoxyethane 1229.78
    benzonitrile 954.95
    trioctyl phosphate 219.35
    1-bromopropane 1221.72
    gamma-valerolactone 3703.04
    n-decanol 251.95
    triethyl phosphate 289.33
    4-methyl-2-pentanol 641.75
    propionitrile 1416.78
    vinylene carbonate 1405.18
    1,1,2-trichlorotrifluoroethane 2374.66
    DMS 704.65
    cumene 201.91
    2-octanol 306.9
    2-hexanone 1030.24
    octyl acetate 394.61
    limonene 359.63
    1,2-dimethoxyethane 2220.16
    ethyl orthosilicate 314.44
    tributyl phosphate 309.47
    diacetone alcohol 1444.86
    N,N-dimethylaniline 401.31
    acrylonitrile 1428.36
    aniline 1025.06
    1,3-propanediol 1897.92
    bromobenzene 979.79
    dibromomethane 2080.4
    1,1,2,2-tetrachloroethane 3314.85
    2-methyl-cyclohexyl acetate 600.07
    tetrabutyl urea 321.56
    diisobutyl methanol 322.3
    2-phenylethanol 706.93
    styrene 383.67
    dioctyl adipate 462.51
    dimethyl sulfate 614.48
    ethyl butyrate 795.92
    methyl lactate 621.47
    butyl lactate 567.5
    diethyl carbonate 494.17
    propanediol butyl ether 891.08
    triethyl orthoformate 506.92
    p-tert-butyltoluene 194.09
    methyl 4-tert-butylbenzoate 562.52
    morpholine 4622.13
    tert-butylamine 1845.98
    n-dodecanol 174.59
    dimethoxymethane 1348.49
    ethylene carbonate 1300.86
    cyrene 648.64
    2-ethoxyethyl acetate 1041.6
    2-ethylhexyl acetate 850.94
    1,2,4-trichlorobenzene 1024.53
    4-methylpyridine 1962.35
    dibutyl ether 566.11
    2,6-dimethyl-4-heptanol 322.3
    DEF 1846.97
    dimethyl isosorbide 1140.63
    tetrachloroethylene 2381.95
    eugenol 587.34
    triacetin 816.63
    span 80 776.07
    1,4-butanediol 630.66
    1,1-dichloroethane 2595.73
    2-methyl-1-pentanol 1045.85
    methyl formate 1209.6
    2-methyl-1-butanol 1605.58
    n-decane 46.17
    butyronitrile 1791.16
    3,7-dimethyl-1-octanol 456.89
    1-chlorooctane 249.83
    1-chlorotetradecane 84.51
    n-nonane 43.94
    undecane 32.81
    tert-butylcyclohexane 117.62
    cyclooctane 79.24
    cyclopentanol 2098.61
    tetrahydropyran 3796.25
    tert-amyl methyl ether 1298.71
    2,5,8-trioxanonane 1163.21
    1-hexene 655.55
    2-isopropoxyethanol 1126.06
    2,2,2-trifluoroethanol 1187.32
    methyl butyrate 1284.1

    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