Pentane, 1-(ethylthio)-

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  • Identifiers

    CAS number
    26158-99-6

    Molecular formula
    C7H16S

    SMILES
    CCCCCSCC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 80.31%
    Green 79.29%
    Vegetable 72.56%
    Alliaceous 65.54%
    Onion 62.64%
    Meaty 61.68%
    Savory 54.39%
    Garlic 53.08%
    Tropical 46.28%
    Roasted 40.4%

     

    Flavor
    Sulfurous 52.28%
    Green 51.56%
    Onion 49.23%
    Garlic 40.42%
    Herbal 37.0%
    Sulfury 34.6%
    Burnt 31.17%
    Meaty 28.37%
    Rose 27.75%
    Violet-leaf 27.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.21 (neutral)

    Molecular weight
    132.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    165°C

    Flash point

    • 51.88 ˚C est.

  • Synonyms

    • Pentane, 1-(ethylthio)-
    • 1-(Ethylsulfanyl)pentane
    • Sulfide, ethyl pentyl
    • Ethyl pentyl sulfide
    • 3-Thiaoctane
    • Pentyl ethyl sulfide
    • n-Amyl ethyl sulfide
    • 26158-99-6
    • DTXSID20334293
    • RefChem:368094
    • DTXCID30285383
    • SOGIWVXLDPPMMF-UHFFFAOYSA-N
    • 1-ethylsulfanylpentane
    • n-Pentyl ethyl sulphide
    • 24487-57-8
    • n-Pentyl ethyl sulfide
    • SCHEMBL201543
    • SCHEMBL201544
    • SCHEMBL291330
    • SCHEMBL291331
    • SCHEMBL3286864
    • SCHEMBL11447868
    • AKOS006228075
    • DB-046467
    • 26158-99-6

  • Applications

    Pentane, 1-(ethylthio)- (CAS 26158-99-6) is primarily an organic synthesis intermediate and serves as a nonpolar building block for sulfur-containing compounds in fine-chemical production. It may be used as a low-polarity solvent or co-solvent in industrial manufacturing, particularly for processes requiring volatile, hydrophobic media. In perfumery and flavors, it can be evaluated as an odor-active intermediate or fragrance component under formulation constraints. It can function as a processing solvent in coatings, inks, and adhesives, aiding formulation and processing steps due to its volatility. In niche applications, it may also be considered for use in specialized cleaning formulations where a low-polarity, low-boiling solvent is desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5189.32
    methanol 2412.64
    isopropanol 5459.96
    water 0.06
    ethyl acetate 7396.4
    n-propanol 5460.7
    acetone 9503.76
    n-butanol 7097.99
    acetonitrile 4635.48
    DMF 3296.14
    toluene 4868.9
    isobutanol 4210.57
    1,4-dioxane 11451.43
    methyl acetate 4405.94
    THF 19265.36
    2-butanone 7278.5
    n-pentanol 4292.72
    sec-butanol 5495.01
    n-hexane 5603.07
    ethylene glycol 278.01
    NMP 3023.18
    cyclohexane 11761.11
    DMSO 5808.8
    n-butyl acetate 14414.21
    n-octanol 2554.14
    chloroform 11694.48
    n-propyl acetate 5107.57
    acetic acid 2371.77
    dichloromethane 10112.29
    cyclohexanone 12389.19
    propylene glycol 648.29
    isopropyl acetate 4375.81
    DMAc 2145.31
    2-ethoxyethanol 2906.2
    isopentanol 5365.58
    n-heptane 9777.46
    ethyl formate 3114.45
    1,2-dichloroethane 7780.17
    n-hexanol 9062.78
    2-methoxyethanol 3919.61
    isobutyl acetate 2685.27
    tetrachloromethane 3554.0
    n-pentyl acetate 4100.11
    transcutol 9124.63
    n-heptanol 2906.37
    ethylbenzene 2102.63
    MIBK 3991.98
    2-propoxyethanol 6432.52
    tert-butanol 6584.78
    MTBE 8098.31
    2-butoxyethanol 3036.26
    propionic acid 2710.38
    o-xylene 2133.56
    formic acid 185.25
    diethyl ether 13207.85
    m-xylene 2388.3
    p-xylene 2371.76
    chlorobenzene 4360.12
    dimethyl carbonate 681.4
    n-octane 1867.93
    formamide 339.25
    cyclopentanone 9550.29
    2-pentanone 8115.28
    anisole 2556.33
    cyclopentyl methyl ether 10007.44
    gamma-butyrolactone 6450.45
    1-methoxy-2-propanol 3503.37
    pyridine 8937.63
    3-pentanone 4946.84
    furfural 3976.4
    n-dodecane 681.93
    diethylene glycol 1843.63
    diisopropyl ether 3896.42
    tert-amyl alcohol 4870.29
    acetylacetone 4575.12
    n-hexadecane 819.69
    acetophenone 1827.78
    methyl propionate 3331.98
    isopentyl acetate 8353.98
    trichloroethylene 9559.27
    n-nonanol 2152.95
    cyclohexanol 6935.66
    benzyl alcohol 1649.94
    2-ethylhexanol 7046.96
    isooctanol 2240.05
    dipropyl ether 16332.68
    1,2-dichlorobenzene 2870.63
    ethyl lactate 857.12
    propylene carbonate 3604.81
    n-methylformamide 1449.84
    2-pentanol 5349.11
    n-pentane 4878.8
    1-propoxy-2-propanol 7244.33
    1-methoxy-2-propyl acetate 4520.81
    2-(2-methoxypropoxy) propanol 1396.9
    mesitylene 1576.45
    ε-caprolactone 7857.1
    p-cymene 2447.4
    epichlorohydrin 7645.37
    1,1,1-trichloroethane 8986.6
    2-aminoethanol 889.72
    morpholine-4-carbaldehyde 3695.75
    sulfolane 5614.93
    2,2,4-trimethylpentane 1126.48
    2-methyltetrahydrofuran 16707.53
    n-hexyl acetate 4197.08
    isooctane 1056.69
    2-(2-butoxyethoxy)ethanol 2514.02
    sec-butyl acetate 2918.21
    tert-butyl acetate 4233.47
    decalin 1830.92
    glycerin 610.02
    diglyme 5740.4
    acrylic acid 1454.49
    isopropyl myristate 1594.26
    n-butyric acid 6285.54
    acetyl acetate 2666.13
    di(2-ethylhexyl) phthalate 741.62
    ethyl propionate 3227.06
    nitromethane 3196.79
    1,2-diethoxyethane 9564.77
    benzonitrile 3333.46
    trioctyl phosphate 775.53
    1-bromopropane 10942.97
    gamma-valerolactone 7815.84
    n-decanol 1493.11
    triethyl phosphate 1437.94
    4-methyl-2-pentanol 2424.79
    propionitrile 5450.48
    vinylene carbonate 2569.57
    1,1,2-trichlorotrifluoroethane 3115.78
    DMS 1369.05
    cumene 1124.66
    2-octanol 2054.01
    2-hexanone 5682.26
    octyl acetate 1807.49
    limonene 5759.23
    1,2-dimethoxyethane 7384.23
    ethyl orthosilicate 1716.71
    tributyl phosphate 1092.46
    diacetone alcohol 2838.56
    N,N-dimethylaniline 1373.43
    acrylonitrile 3774.97
    aniline 3384.13
    1,3-propanediol 1948.49
    bromobenzene 5169.34
    dibromomethane 10109.32
    1,1,2,2-tetrachloroethane 7822.17
    2-methyl-cyclohexyl acetate 3222.41
    tetrabutyl urea 1413.9
    diisobutyl methanol 3554.95
    2-phenylethanol 2720.43
    styrene 2922.56
    dioctyl adipate 1626.83
    dimethyl sulfate 819.04
    ethyl butyrate 7800.42
    methyl lactate 776.95
    butyl lactate 1875.23
    diethyl carbonate 3105.68
    propanediol butyl ether 1594.27
    triethyl orthoformate 4546.62
    p-tert-butyltoluene 2235.78
    methyl 4-tert-butylbenzoate 1225.68
    morpholine 12507.14
    tert-butylamine 6098.3
    n-dodecanol 1142.99
    dimethoxymethane 3399.03
    ethylene carbonate 2975.1
    cyrene 948.1
    2-ethoxyethyl acetate 3223.75
    2-ethylhexyl acetate 7019.64
    1,2,4-trichlorobenzene 2738.64
    4-methylpyridine 7407.58
    dibutyl ether 8328.87
    2,6-dimethyl-4-heptanol 3554.95
    DEF 5091.15
    dimethyl isosorbide 2546.18
    tetrachloroethylene 5545.54
    eugenol 1052.98
    triacetin 1695.28
    span 80 1932.85
    1,4-butanediol 684.98
    1,1-dichloroethane 9283.44
    2-methyl-1-pentanol 3184.74
    methyl formate 1047.97
    2-methyl-1-butanol 4466.88
    n-decane 1564.42
    butyronitrile 9092.83
    3,7-dimethyl-1-octanol 2840.25
    1-chlorooctane 3082.05
    1-chlorotetradecane 953.57
    n-nonane 1947.62
    undecane 977.84
    tert-butylcyclohexane 1493.01
    cyclooctane 3232.17
    cyclopentanol 5885.83
    tetrahydropyran 23003.11
    tert-amyl methyl ether 4939.88
    2,5,8-trioxanonane 2733.79
    1-hexene 10040.5
    2-isopropoxyethanol 2192.01
    2,2,2-trifluoroethanol 389.64
    methyl butyrate 4991.22

    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