S-Methyl 4-methylpentanethioate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    61122-71-2

    Molecular formula
    C7H14OS

    SMILES
    CC(C)CCC(=O)SC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Sulfurous 71.98%
    Cheesy 71.79%
    Tropical 63.71%
    Vegetable 55.12%
    Fruity 52.07%
    Dairy 42.2%
    Green 39.84%
    Creamy 38.87%
    Cabbage 37.08%
    Fermented 31.89%

     

    Flavor
    Sulfurous 35.55%
    Cheese 34.69%
    Sulfury 34.22%
    Onion 28.94%
    Green 27.08%
    Tropical 25.23%
    Tomato 23.52%
    Cabbage 22.81%
    Acrid 22.72%
    Cooked 21.08%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.22 (weak base)

    Molecular weight
    146.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 110.00 to 112.00 °C. @ 20.00 mm Hg

    Flash point

    • 67.07 ˚C est.

    Solubility expt.

    • soluble in oil and alcohol

  • Synonyms

    • S-Methyl 4-methylpentanethioate
    • 61122-71-2
    • 011EVD3QYF
    • Pentanethioic acid, 4-methyl-, S-methyl ester
    • FEMA NO. 3867
    • DTXSID20210008
    • S-METHYL 4-METHYLPENTANETHIOATE [FHFI]
    • 4-METHYL-1-(METHYLSULFANYL)PENTAN-1-ONE
    • UNII-011EVD3QYF
    • S-Methyl4-methylpentanethioate
    • SCHEMBL20378736
    • FEMA 3867
    • DTXCID80132499
    • S-Methyl thio-4-methylpentanoate
    • CHEBI:173388
    • S-methyl 4-methyl pentane thioate
    • AKOS006291301
    • FM35695
    • DB-221831
    • NS00022493
    • Pentanethioic acid, 4-methyl, S-methyl ester
    • Q27231395
    • 612-089-9

  • Applications

    S-Methyl 4-methylpentanethioate (CAS 61122-71-2) is a long-chain aliphatic thioester that can function as an intermediate in organic synthesis, acting as an acyl donor for ester formation and other transformations in industrial manufacturing. In perfumery and personal care, it may be used as an aroma compound or fragrance ingredient, contributing fruity notes characteristic of isocaproate-derived esters. It may also find use in flavor applications as a fragrance precursor or odor-active component. In household products, it can be employed as a fragrance additive or odorant in formulations for cleaners and detergents. Additionally, it may be evaluated as a chemical building block in specialty chemicals and polymer-related applications, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 237.0
    methanol 177.36
    isopropanol 267.8
    water 0.82
    ethyl acetate 137.65
    n-propanol 228.75
    acetone 206.68
    n-butanol 217.05
    acetonitrile 156.9
    DMF 293.12
    toluene 141.74
    isobutanol 192.47
    1,4-dioxane 334.35
    methyl acetate 185.36
    THF 453.14
    2-butanone 244.33
    n-pentanol 174.59
    sec-butanol 262.04
    n-hexane 39.54
    ethylene glycol 57.37
    NMP 262.53
    cyclohexane 67.47
    DMSO 217.77
    n-butyl acetate 249.69
    n-octanol 175.36
    chloroform 680.25
    n-propyl acetate 136.06
    acetic acid 175.86
    dichloromethane 391.41
    cyclohexanone 357.95
    propylene glycol 116.73
    isopropyl acetate 94.42
    DMAc 246.16
    2-ethoxyethanol 177.6
    isopentanol 197.84
    n-heptane 42.38
    ethyl formate 142.47
    1,2-dichloroethane 197.01
    n-hexanol 276.68
    2-methoxyethanol 259.55
    isobutyl acetate 103.49
    tetrachloromethane 110.18
    n-pentyl acetate 162.18
    transcutol 502.37
    n-heptanol 160.83
    ethylbenzene 113.23
    MIBK 111.1
    2-propoxyethanol 281.55
    tert-butanol 282.07
    MTBE 173.83
    2-butoxyethanol 223.65
    propionic acid 188.02
    o-xylene 111.83
    formic acid 48.89
    diethyl ether 117.07
    m-xylene 102.33
    p-xylene 161.26
    chlorobenzene 208.54
    dimethyl carbonate 41.44
    n-octane 22.87
    formamide 64.12
    cyclopentanone 380.32
    2-pentanone 165.01
    anisole 184.34
    cyclopentyl methyl ether 172.0
    gamma-butyrolactone 337.46
    1-methoxy-2-propanol 231.59
    pyridine 375.38
    3-pentanone 117.5
    furfural 404.86
    n-dodecane 19.72
    diethylene glycol 177.62
    diisopropyl ether 45.5
    tert-amyl alcohol 246.06
    acetylacetone 149.6
    n-hexadecane 22.55
    acetophenone 188.66
    methyl propionate 108.74
    isopentyl acetate 227.24
    trichloroethylene 482.73
    n-nonanol 150.25
    cyclohexanol 231.21
    benzyl alcohol 178.41
    2-ethylhexanol 194.58
    isooctanol 131.68
    dipropyl ether 120.18
    1,2-dichlorobenzene 196.12
    ethyl lactate 86.13
    propylene carbonate 241.46
    n-methylformamide 138.05
    2-pentanol 161.09
    n-pentane 31.57
    1-propoxy-2-propanol 262.62
    1-methoxy-2-propyl acetate 175.81
    2-(2-methoxypropoxy) propanol 214.97
    mesitylene 69.85
    ε-caprolactone 306.51
    p-cymene 104.26
    epichlorohydrin 331.96
    1,1,1-trichloroethane 273.59
    2-aminoethanol 128.35
    morpholine-4-carbaldehyde 309.65
    sulfolane 339.68
    2,2,4-trimethylpentane 23.28
    2-methyltetrahydrofuran 349.86
    n-hexyl acetate 229.35
    isooctane 16.77
    2-(2-butoxyethoxy)ethanol 257.84
    sec-butyl acetate 101.19
    tert-butyl acetate 115.31
    decalin 40.54
    glycerin 126.02
    diglyme 387.66
    acrylic acid 152.05
    isopropyl myristate 95.9
    n-butyric acid 231.83
    acetyl acetate 90.84
    di(2-ethylhexyl) phthalate 106.15
    ethyl propionate 99.74
    nitromethane 207.6
    1,2-diethoxyethane 185.76
    benzonitrile 284.43
    trioctyl phosphate 76.04
    1-bromopropane 167.0
    gamma-valerolactone 427.7
    n-decanol 110.85
    triethyl phosphate 85.14
    4-methyl-2-pentanol 99.37
    propionitrile 179.21
    vinylene carbonate 236.57
    1,1,2-trichlorotrifluoroethane 285.8
    DMS 118.1
    cumene 86.95
    2-octanol 129.99
    2-hexanone 182.91
    octyl acetate 122.06
    limonene 142.97
    1,2-dimethoxyethane 287.55
    ethyl orthosilicate 84.57
    tributyl phosphate 87.87
    diacetone alcohol 173.66
    N,N-dimethylaniline 127.79
    acrylonitrile 213.97
    aniline 174.17
    1,3-propanediol 180.09
    bromobenzene 209.07
    dibromomethane 302.14
    1,1,2,2-tetrachloroethane 414.32
    2-methyl-cyclohexyl acetate 164.8
    tetrabutyl urea 117.35
    diisobutyl methanol 110.06
    2-phenylethanol 219.49
    styrene 131.14
    dioctyl adipate 134.69
    dimethyl sulfate 64.85
    ethyl butyrate 157.79
    methyl lactate 85.83
    butyl lactate 156.93
    diethyl carbonate 113.65
    propanediol butyl ether 248.09
    triethyl orthoformate 121.94
    p-tert-butyltoluene 99.67
    methyl 4-tert-butylbenzoate 177.82
    morpholine 389.52
    tert-butylamine 195.24
    n-dodecanol 87.34
    dimethoxymethane 119.33
    ethylene carbonate 173.95
    cyrene 174.33
    2-ethoxyethyl acetate 172.39
    2-ethylhexyl acetate 190.84
    1,2,4-trichlorobenzene 253.39
    4-methylpyridine 346.53
    dibutyl ether 142.7
    2,6-dimethyl-4-heptanol 110.06
    DEF 151.26
    dimethyl isosorbide 287.06
    tetrachloroethylene 262.52
    eugenol 193.48
    triacetin 188.52
    span 80 237.45
    1,4-butanediol 88.06
    1,1-dichloroethane 273.03
    2-methyl-1-pentanol 170.46
    methyl formate 101.28
    2-methyl-1-butanol 185.51
    n-decane 33.03
    butyronitrile 210.68
    3,7-dimethyl-1-octanol 168.83
    1-chlorooctane 107.75
    1-chlorotetradecane 46.56
    n-nonane 32.44
    undecane 24.58
    tert-butylcyclohexane 38.82
    cyclooctane 24.32
    cyclopentanol 257.18
    tetrahydropyran 339.08
    tert-amyl methyl ether 136.26
    2,5,8-trioxanonane 286.61
    1-hexene 127.43
    2-isopropoxyethanol 151.3
    2,2,2-trifluoroethanol 62.31
    methyl butyrate 154.89

    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