o-Methyl pentanethioate

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  • Identifiers

    CAS number
    55283-58-4

    Molecular formula
    C6H12OS

    SMILES
    CCCCC(=S)OC

  • Odor profile

    Fragrance
    Fruity 82.88%
    Cheesy 77.95%
    Tropical 67.46%
    Sulfurous 64.96%
    Ripe 43.93%
    Pineapple 38.15%
    Vegetable 37.8%
    Dairy 36.63%
    Green 31.57%
    Cabbage 31.13%

     

    Flavor
    Fruity 71.64%
    Sweet 47.0%
    Pineapple 45.92%
    Green 45.25%
    Ethereal 37.18%
    Tropical 35.27%
    Apple 33.36%
    Fruit 33.03%
    Ether 31.22%
    Ripe 29.25%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    10.23 (weak base)

    Molecular weight
    132.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    188°C

    Flash point

    • 36.86 ˚C est.

  • Synonyms

    • o-Methyl pentanethioate
    • 55283-58-4
    • Pentanethioic acid, O-methyl ester
    • DTXSID00340014
    • Pentanethioic acid O-methyl ester
    • o-Methyl pentanethioate #
    • methyl 4-methylthiobutyrate
    • SCHEMBL628937
    • DTXCID80291095

  • Applications

    o-Methyl pentanethioate can function as a fragrance-related compound, being used as an odorant or fragrance ingredient in perfumery and related flavor applications; it may serve as a synthetic intermediate in organic synthesis for developing other thioester-containing building blocks; it is sometimes evaluated for use in cosmetics and personal care formulations as a scent component; it can be used in household cleaning products to impart or mask scents; and it may be used as a reactive intermediate or additive in coatings, inks and other industrial formulations under appropriate regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 325.08
    methanol 297.01
    isopropanol 289.05
    water 0.66
    ethyl acetate 280.5
    n-propanol 265.86
    acetone 517.42
    n-butanol 266.25
    acetonitrile 454.91
    DMF 663.09
    toluene 273.49
    isobutanol 195.65
    1,4-dioxane 788.56
    methyl acetate 385.99
    THF 709.29
    2-butanone 427.29
    n-pentanol 182.83
    sec-butanol 275.2
    n-hexane 24.15
    ethylene glycol 103.92
    NMP 547.03
    cyclohexane 114.02
    DMSO 768.13
    n-butyl acetate 313.45
    n-octanol 163.74
    chloroform 1409.12
    n-propyl acetate 226.66
    acetic acid 402.54
    dichloromethane 1095.28
    cyclohexanone 638.65
    propylene glycol 145.82
    isopropyl acetate 151.42
    DMAc 489.5
    2-ethoxyethanol 300.47
    isopentanol 202.44
    n-heptane 45.51
    ethyl formate 267.1
    1,2-dichloroethane 580.45
    n-hexanol 247.63
    2-methoxyethanol 460.5
    isobutyl acetate 137.45
    tetrachloromethane 275.03
    n-pentyl acetate 201.91
    transcutol 808.78
    n-heptanol 128.61
    ethylbenzene 137.7
    MIBK 155.38
    2-propoxyethanol 366.98
    tert-butanol 361.87
    MTBE 263.3
    2-butoxyethanol 224.31
    propionic acid 267.42
    o-xylene 184.06
    formic acid 84.18
    diethyl ether 227.08
    m-xylene 162.12
    p-xylene 199.7
    chlorobenzene 405.36
    dimethyl carbonate 86.55
    n-octane 22.52
    formamide 144.89
    cyclopentanone 605.72
    2-pentanone 270.89
    anisole 292.93
    cyclopentyl methyl ether 266.98
    gamma-butyrolactone 593.36
    1-methoxy-2-propanol 332.71
    pyridine 711.32
    3-pentanone 212.24
    furfural 742.56
    n-dodecane 23.57
    diethylene glycol 283.17
    diisopropyl ether 67.48
    tert-amyl alcohol 283.44
    acetylacetone 341.94
    n-hexadecane 27.25
    acetophenone 289.44
    methyl propionate 202.02
    isopentyl acetate 252.97
    trichloroethylene 1299.84
    n-nonanol 143.61
    cyclohexanol 331.7
    benzyl alcohol 247.9
    2-ethylhexanol 180.1
    isooctanol 109.2
    dipropyl ether 182.6
    1,2-dichlorobenzene 366.63
    ethyl lactate 123.66
    propylene carbonate 349.78
    n-methylformamide 268.35
    2-pentanol 171.96
    n-pentane 30.13
    1-propoxy-2-propanol 314.63
    1-methoxy-2-propyl acetate 255.41
    2-(2-methoxypropoxy) propanol 264.24
    mesitylene 104.93
    ε-caprolactone 470.13
    p-cymene 126.49
    epichlorohydrin 671.92
    1,1,1-trichloroethane 780.55
    2-aminoethanol 170.91
    morpholine-4-carbaldehyde 640.63
    sulfolane 696.21
    2,2,4-trimethylpentane 23.26
    2-methyltetrahydrofuran 533.75
    n-hexyl acetate 265.6
    isooctane 16.56
    2-(2-butoxyethoxy)ethanol 334.59
    sec-butyl acetate 139.45
    tert-butyl acetate 183.11
    decalin 45.55
    glycerin 187.97
    diglyme 653.32
    acrylic acid 248.72
    isopropyl myristate 127.44
    n-butyric acid 325.51
    acetyl acetate 229.62
    di(2-ethylhexyl) phthalate 124.7
    ethyl propionate 164.99
    nitromethane 614.23
    1,2-diethoxyethane 353.4
    benzonitrile 479.56
    trioctyl phosphate 89.97
    1-bromopropane 340.24
    gamma-valerolactone 720.53
    n-decanol 110.25
    triethyl phosphate 127.23
    4-methyl-2-pentanol 91.54
    propionitrile 344.72
    vinylene carbonate 396.58
    1,1,2-trichlorotrifluoroethane 533.82
    DMS 194.83
    cumene 93.35
    2-octanol 107.28
    2-hexanone 249.44
    octyl acetate 157.54
    limonene 195.09
    1,2-dimethoxyethane 584.64
    ethyl orthosilicate 119.87
    tributyl phosphate 111.6
    diacetone alcohol 240.96
    N,N-dimethylaniline 182.15
    acrylonitrile 457.56
    aniline 290.57
    1,3-propanediol 249.86
    bromobenzene 452.85
    dibromomethane 723.23
    1,1,2,2-tetrachloroethane 985.22
    2-methyl-cyclohexyl acetate 197.8
    tetrabutyl urea 153.24
    diisobutyl methanol 115.13
    2-phenylethanol 256.27
    styrene 200.99
    dioctyl adipate 184.06
    dimethyl sulfate 171.16
    ethyl butyrate 238.76
    methyl lactate 136.6
    butyl lactate 169.73
    diethyl carbonate 176.69
    propanediol butyl ether 241.55
    triethyl orthoformate 172.78
    p-tert-butyltoluene 123.15
    methyl 4-tert-butylbenzoate 237.48
    morpholine 746.62
    tert-butylamine 216.34
    n-dodecanol 90.26
    dimethoxymethane 268.22
    ethylene carbonate 290.81
    cyrene 243.92
    2-ethoxyethyl acetate 257.82
    2-ethylhexyl acetate 211.1
    1,2,4-trichlorobenzene 462.95
    4-methylpyridine 625.21
    dibutyl ether 189.39
    2,6-dimethyl-4-heptanol 115.13
    DEF 317.6
    dimethyl isosorbide 389.86
    tetrachloroethylene 629.68
    eugenol 252.36
    triacetin 290.47
    span 80 274.96
    1,4-butanediol 116.01
    1,1-dichloroethane 673.18
    2-methyl-1-pentanol 161.58
    methyl formate 226.45
    2-methyl-1-butanol 195.9
    n-decane 36.73
    butyronitrile 368.63
    3,7-dimethyl-1-octanol 165.71
    1-chlorooctane 130.89
    1-chlorotetradecane 59.77
    n-nonane 34.99
    undecane 28.24
    tert-butylcyclohexane 40.62
    cyclooctane 30.78
    cyclopentanol 338.22
    tetrahydropyran 608.33
    tert-amyl methyl ether 194.95
    2,5,8-trioxanonane 471.51
    1-hexene 102.26
    2-isopropoxyethanol 214.85
    2,2,2-trifluoroethanol 124.63
    methyl butyrate 257.31

    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