1-Methoxyhexane-3-thiol, (+/-)-

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  • Identifiers

    CAS number
    94291-50-6

    Molecular formula
    C7H16OS

    SMILES
    CCCC(CCOC)S

  • Odor profile

    Fragrance
    Sulfurous 75.32%
    Fruity 69.64%
    Tropical 62.24%
    Herbal 61.5%
    Grapefruit 59.08%
    Green 59.04%
    Black currant 52.97%
    Onion 49.76%
    Meaty 45.43%
    Vegetable 42.99%

     

    Flavor
    Sulfurous 68.55%
    Onion 49.34%
    Sulfury 45.22%
    Tropical 43.45%
    Vegetable 39.5%
    Green 38.56%
    Meaty 37.09%
    Garlic 31.41%
    Roasted 30.56%
    Metallic 28.59%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.32 (neutral)

    Molecular weight
    148.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    184°C

    Flash point

    • 49.11 ˚C est.

  • Synonyms

    • 1-Methoxyhexane-3-thiol
    • 94291-50-6
    • 3-Hexanethiol, 1-methoxy-
    • YG215SEW5T
    • EINECS 304-874-7
    • 1-Methoxyhexane-3-thiol, (+/-)-
    • (+/-)-1-methoxyhexane-3-thiol
    • UNII-YG215SEW5T
    • DTXSID9052636
    • SCHEMBL5163671
    • DTXCID6031209
    • (.+/-.)-1-Methoxyheptane-3-thiol
    • NS00012830
    • Q27294501
    • 304-874-7

  • Applications

    1-Methoxyhexane-3-thiol, (+/-) (CAS 94291-50-6) is a sulfur-containing compound with a notable odor, commonly used as an odorant or fragrance ingredient in perfumery and cosmetics; it may also serve as a precursor or intermediate in the synthesis of other sulfur-containing compounds in industrial manufacturing; in the flavor sector it may be evaluated at limited levels as a fragrance precursor; due to its odor characteristics it can be used as a scent component in household products, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2853.85
    methanol 2747.19
    isopropanol 2297.07
    water 2.96
    ethyl acetate 955.47
    n-propanol 2180.39
    acetone 1903.06
    n-butanol 1924.63
    acetonitrile 1134.78
    DMF 1190.43
    toluene 415.85
    isobutanol 1475.14
    1,4-dioxane 2551.11
    methyl acetate 986.14
    THF 2822.58
    2-butanone 1238.18
    n-pentanol 994.69
    sec-butanol 1691.82
    n-hexane 166.77
    ethylene glycol 636.22
    NMP 843.89
    cyclohexane 538.36
    DMSO 1647.19
    n-butyl acetate 869.4
    n-octanol 385.78
    chloroform 3046.11
    n-propyl acetate 590.91
    acetic acid 2055.23
    dichloromethane 2081.6
    cyclohexanone 1846.37
    propylene glycol 918.9
    isopropyl acetate 531.59
    DMAc 653.6
    2-ethoxyethanol 1205.99
    isopentanol 1273.12
    n-heptane 199.5
    ethyl formate 688.46
    1,2-dichloroethane 1278.55
    n-hexanol 1296.26
    2-methoxyethanol 2272.75
    isobutyl acetate 382.8
    tetrachloromethane 728.98
    n-pentyl acetate 426.19
    transcutol 2289.24
    n-heptanol 430.61
    ethylbenzene 185.19
    MIBK 450.8
    2-propoxyethanol 1478.87
    tert-butanol 2207.99
    MTBE 1186.57
    2-butoxyethanol 660.14
    propionic acid 1206.71
    o-xylene 264.64
    formic acid 529.29
    diethyl ether 1339.68
    m-xylene 256.68
    p-xylene 268.96
    chlorobenzene 608.04
    dimethyl carbonate 169.29
    n-octane 51.9
    formamide 516.59
    cyclopentanone 1455.35
    2-pentanone 879.23
    anisole 424.21
    cyclopentyl methyl ether 997.37
    gamma-butyrolactone 1320.56
    1-methoxy-2-propanol 1388.76
    pyridine 1501.03
    3-pentanone 557.95
    furfural 1255.53
    n-dodecane 38.04
    diethylene glycol 1166.38
    diisopropyl ether 269.79
    tert-amyl alcohol 1437.17
    acetylacetone 748.75
    n-hexadecane 42.71
    acetophenone 362.57
    methyl propionate 549.35
    isopentyl acetate 672.94
    trichloroethylene 2223.37
    n-nonanol 312.98
    cyclohexanol 1675.56
    benzyl alcohol 465.15
    2-ethylhexanol 584.84
    isooctanol 311.18
    dipropyl ether 630.17
    1,2-dichlorobenzene 473.57
    ethyl lactate 263.62
    propylene carbonate 731.88
    n-methylformamide 758.81
    2-pentanol 1068.66
    n-pentane 233.72
    1-propoxy-2-propanol 985.21
    1-methoxy-2-propyl acetate 590.82
    2-(2-methoxypropoxy) propanol 461.97
    mesitylene 171.29
    ε-caprolactone 1191.82
    p-cymene 181.39
    epichlorohydrin 1573.89
    1,1,1-trichloroethane 1557.66
    2-aminoethanol 1186.83
    morpholine-4-carbaldehyde 1155.21
    sulfolane 1175.88
    2,2,4-trimethylpentane 87.25
    2-methyltetrahydrofuran 1949.55
    n-hexyl acetate 549.2
    isooctane 66.3
    2-(2-butoxyethoxy)ethanol 698.97
    sec-butyl acetate 353.59
    tert-butyl acetate 534.33
    decalin 105.66
    glycerin 940.86
    diglyme 1262.44
    acrylic acid 903.18
    isopropyl myristate 198.28
    n-butyric acid 1633.3
    acetyl acetate 562.41
    di(2-ethylhexyl) phthalate 192.2
    ethyl propionate 354.04
    nitromethane 1721.76
    1,2-diethoxyethane 787.21
    benzonitrile 654.83
    trioctyl phosphate 159.28
    1-bromopropane 1036.69
    gamma-valerolactone 1722.11
    n-decanol 218.53
    triethyl phosphate 196.04
    4-methyl-2-pentanol 423.61
    propionitrile 980.26
    vinylene carbonate 686.69
    1,1,2-trichlorotrifluoroethane 1329.96
    DMS 330.09
    cumene 131.94
    2-octanol 281.42
    2-hexanone 647.29
    octyl acetate 252.42
    limonene 349.27
    1,2-dimethoxyethane 1538.36
    ethyl orthosilicate 209.81
    tributyl phosphate 187.92
    diacetone alcohol 627.53
    N,N-dimethylaniline 229.08
    acrylonitrile 938.7
    aniline 668.86
    1,3-propanediol 1554.96
    bromobenzene 578.04
    dibromomethane 1568.23
    1,1,2,2-tetrachloroethane 1884.11
    2-methyl-cyclohexyl acetate 364.24
    tetrabutyl urea 222.25
    diisobutyl methanol 300.93
    2-phenylethanol 488.53
    styrene 259.41
    dioctyl adipate 281.01
    dimethyl sulfate 259.47
    ethyl butyrate 472.64
    methyl lactate 340.91
    butyl lactate 342.85
    diethyl carbonate 291.56
    propanediol butyl ether 666.72
    triethyl orthoformate 359.72
    p-tert-butyltoluene 180.84
    methyl 4-tert-butylbenzoate 324.21
    morpholine 2844.03
    tert-butylamine 1420.71
    n-dodecanol 165.4
    dimethoxymethane 728.29
    ethylene carbonate 624.47
    cyrene 414.88
    2-ethoxyethyl acetate 511.52
    2-ethylhexyl acetate 509.42
    1,2,4-trichlorobenzene 612.06
    4-methylpyridine 1144.91
    dibutyl ether 423.64
    2,6-dimethyl-4-heptanol 300.93
    DEF 725.3
    dimethyl isosorbide 632.24
    tetrachloroethylene 1367.51
    eugenol 347.0
    triacetin 458.34
    span 80 536.49
    1,4-butanediol 584.97
    1,1-dichloroethane 1716.08
    2-methyl-1-pentanol 655.8
    methyl formate 536.97
    2-methyl-1-butanol 1126.64
    n-decane 68.49
    butyronitrile 1205.55
    3,7-dimethyl-1-octanol 359.52
    1-chlorooctane 232.3
    1-chlorotetradecane 90.21
    n-nonane 71.07
    undecane 48.31
    tert-butylcyclohexane 93.59
    cyclooctane 109.9
    cyclopentanol 1529.41
    tetrahydropyran 2867.87
    tert-amyl methyl ether 660.06
    2,5,8-trioxanonane 760.51
    1-hexene 523.62
    2-isopropoxyethanol 761.71
    2,2,2-trifluoroethanol 508.47
    methyl butyrate 539.56

    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