O-methyl hexanethioate

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  • Identifiers

    CAS number
    2445-73-0

    Molecular formula
    C7H14OS

    SMILES
    CCCCCC(=S)OC

  • Odor profile

    Fragrance
    Fruity 84.32%
    Cheesy 74.88%
    Tropical 70.52%
    Sulfurous 60.47%
    Green 51.05%
    Vegetable 42.24%
    Pineapple 41.1%
    Ripe 39.7%
    Dairy 36.4%
    Cabbage 31.36%

     

    Flavor
    Fruity 74.16%
    Green 53.8%
    Sweet 50.52%
    Pineapple 44.21%
    Tropical 37.66%
    Herbal 37.31%
    Fruit 35.8%
    Fresh 32.45%
    Apple 32.28%
    Earthy 31.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    9.95 (weak base)

    Molecular weight
    146.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    209°C

    Flash point

    • 49.48 ˚C est.

  • Synonyms

    • O-methyl hexanethioate
    • SCHEMBL5065848
    • DTXSID301318958
    • 2445-73-0

  • Applications

    O-methyl hexanethioate, CAS number: 2445-73-0, is a sulfur-containing thioester used primarily as an intermediate and odorant in chemical manufacturing. Real-world applications include evaluation as a fragrance ingredient and odorant in perfumery, as an aroma precursor in flavor and fragrance applications, and as a building block in organic synthesis to prepare other sulfur-containing esters; it may also serve as a specialty intermediate in coatings and inks, as a fragrance component in cosmetics/personal care formulations, and as an odorant additive in cleaning products. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1190.75
    methanol 1132.75
    isopropanol 876.99
    water 0.63
    ethyl acetate 1095.7
    n-propanol 882.3
    acetone 1756.12
    n-butanol 848.23
    acetonitrile 1382.46
    DMF 1261.88
    toluene 686.06
    isobutanol 587.65
    1,4-dioxane 2792.79
    methyl acetate 1021.87
    THF 2493.93
    2-butanone 1220.0
    n-pentanol 519.57
    sec-butanol 717.31
    n-hexane 92.09
    ethylene glycol 204.26
    NMP 1089.58
    cyclohexane 485.54
    DMSO 1727.84
    n-butyl acetate 981.03
    n-octanol 266.7
    chloroform 3674.69
    n-propyl acetate 671.19
    acetic acid 1500.97
    dichloromethane 2730.2
    cyclohexanone 2045.16
    propylene glycol 275.05
    isopropyl acetate 580.22
    DMAc 803.32
    2-ethoxyethanol 799.41
    isopentanol 627.4
    n-heptane 116.65
    ethyl formate 691.25
    1,2-dichloroethane 1686.5
    n-hexanol 621.66
    2-methoxyethanol 1312.45
    isobutyl acetate 367.66
    tetrachloromethane 724.36
    n-pentyl acetate 469.28
    transcutol 2753.33
    n-heptanol 241.2
    ethylbenzene 264.3
    MIBK 406.35
    2-propoxyethanol 937.83
    tert-butanol 1079.24
    MTBE 899.03
    2-butoxyethanol 491.46
    propionic acid 729.14
    o-xylene 356.63
    formic acid 299.88
    diethyl ether 1134.45
    m-xylene 353.9
    p-xylene 400.99
    chlorobenzene 987.81
    dimethyl carbonate 192.63
    n-octane 37.53
    formamide 433.55
    cyclopentanone 1609.99
    2-pentanone 894.83
    anisole 603.2
    cyclopentyl methyl ether 921.73
    gamma-butyrolactone 1496.76
    1-methoxy-2-propanol 788.6
    pyridine 2065.67
    3-pentanone 636.38
    furfural 1622.6
    n-dodecane 30.77
    diethylene glycol 692.01
    diisopropyl ether 223.81
    tert-amyl alcohol 772.85
    acetylacetone 920.99
    n-hexadecane 36.24
    acetophenone 524.86
    methyl propionate 565.84
    isopentyl acetate 710.25
    trichloroethylene 3368.75
    n-nonanol 234.43
    cyclohexanol 1051.13
    benzyl alcohol 507.57
    2-ethylhexanol 386.37
    isooctanol 197.83
    dipropyl ether 539.64
    1,2-dichlorobenzene 768.99
    ethyl lactate 222.14
    propylene carbonate 853.52
    n-methylformamide 625.36
    2-pentanol 486.27
    n-pentane 116.09
    1-propoxy-2-propanol 719.25
    1-methoxy-2-propyl acetate 688.59
    2-(2-methoxypropoxy) propanol 482.48
    mesitylene 211.89
    ε-caprolactone 1323.4
    p-cymene 206.19
    epichlorohydrin 1821.73
    1,1,1-trichloroethane 2090.98
    2-aminoethanol 409.68
    morpholine-4-carbaldehyde 1399.16
    sulfolane 1407.26
    2,2,4-trimethylpentane 50.85
    2-methyltetrahydrofuran 1862.9
    n-hexyl acetate 576.94
    isooctane 38.15
    2-(2-butoxyethoxy)ethanol 697.82
    sec-butyl acetate 390.95
    tert-butyl acetate 582.37
    decalin 97.17
    glycerin 350.65
    diglyme 1434.4
    acrylic acid 610.76
    isopropyl myristate 223.38
    n-butyric acid 1123.72
    acetyl acetate 780.08
    di(2-ethylhexyl) phthalate 211.61
    ethyl propionate 437.27
    nitromethane 1983.66
    1,2-diethoxyethane 1088.19
    benzonitrile 954.52
    trioctyl phosphate 145.63
    1-bromopropane 983.67
    gamma-valerolactone 1915.28
    n-decanol 168.73
    triethyl phosphate 232.11
    4-methyl-2-pentanol 227.77
    propionitrile 936.67
    vinylene carbonate 840.16
    1,1,2-trichlorotrifluoroethane 1262.6
    DMS 447.15
    cumene 155.7
    2-octanol 178.86
    2-hexanone 653.15
    octyl acetate 271.48
    limonene 356.93
    1,2-dimethoxyethane 1549.33
    ethyl orthosilicate 242.84
    tributyl phosphate 202.32
    diacetone alcohol 549.06
    N,N-dimethylaniline 315.73
    acrylonitrile 1032.08
    aniline 769.67
    1,3-propanediol 672.74
    bromobenzene 1091.26
    dibromomethane 1838.0
    1,1,2,2-tetrachloroethane 2558.17
    2-methyl-cyclohexyl acetate 405.67
    tetrabutyl urea 251.68
    diisobutyl methanol 236.9
    2-phenylethanol 515.11
    styrene 410.3
    dioctyl adipate 339.55
    dimethyl sulfate 325.9
    ethyl butyrate 602.15
    methyl lactate 253.32
    butyl lactate 331.26
    diethyl carbonate 398.11
    propanediol butyl ether 472.5
    triethyl orthoformate 419.98
    p-tert-butyltoluene 204.33
    methyl 4-tert-butylbenzoate 377.66
    morpholine 2729.92
    tert-butylamine 681.87
    n-dodecanol 130.68
    dimethoxymethane 697.37
    ethylene carbonate 727.68
    cyrene 422.03
    2-ethoxyethyl acetate 656.84
    2-ethylhexyl acetate 558.73
    1,2,4-trichlorobenzene 962.88
    4-methylpyridine 1661.42
    dibutyl ether 443.85
    2,6-dimethyl-4-heptanol 236.9
    DEF 827.94
    dimethyl isosorbide 802.52
    tetrachloroethylene 1676.88
    eugenol 400.07
    triacetin 577.77
    span 80 513.29
    1,4-butanediol 254.66
    1,1-dichloroethane 1911.5
    2-methyl-1-pentanol 401.02
    methyl formate 501.79
    2-methyl-1-butanol 543.66
    n-decane 52.99
    butyronitrile 1084.0
    3,7-dimethyl-1-octanol 277.87
    1-chlorooctane 217.14
    1-chlorotetradecane 88.2
    n-nonane 53.15
    undecane 38.29
    tert-butylcyclohexane 77.4
    cyclooctane 96.12
    cyclopentanol 904.11
    tetrahydropyran 2606.22
    tert-amyl methyl ether 520.28
    2,5,8-trioxanonane 910.49
    1-hexene 349.26
    2-isopropoxyethanol 516.27
    2,2,2-trifluoroethanol 344.33
    methyl butyrate 663.64

    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