Hexyl 3-mercaptobutanoate

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  • Identifiers

    CAS number
    796857-79-9

    Molecular formula
    C10H20O2S

    SMILES
    CCCCCCOC(=O)CC(C)S

  • Odor profile

    Fragrance
    Fruity 89.12%
    Tropical 66.78%
    Sulfurous 58.97%
    Herbal 45.76%
    Black currant 40.46%
    Grapefruit 40.03%
    Grape 35.92%
    Green 32.54%
    Cheesy 32.12%
    Pineapple 30.78%

     

    Flavor
    Fruity 70.72%
    Tropical 51.11%
    Green 41.26%
    Sulfury 39.54%
    Pineapple 38.47%
    Cheese 36.07%
    Sulfurous 31.8%
    Ripe 29.6%
    Oily 29.17%
    Vegetable 27.86%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.68 (neutral)

    Molecular weight
    204.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point

    • 90.84 ˚C est.

    Solubility expt.

    • Sparingly soluble in water; soluble in triacetin and propylene glycol
    • Soluble (in ethanol)

  • Synonyms

    • Hexyl 3-sulfanylbutanoate
    • HEXYL 3-MERCAPTOBUTANOATE
    • Hexyl 3-mercaptobutyrate
    • 796857-79-9
    • FEMA No. 4136
    • (+/-)-Hexyl 3-mercaptobutanoate
    • UNII-8YR6WE522M
    • 3-Mercaptobutanoic acid hexyl ester
    • Hexyl 3-mercaptobutanoate, (+/-)-
    • 8YR6WE522M
    • Hexyl 3-mercaptobutanoate [FIFH]
    • DTXSID201000665
    • HEXYL 3-MERCAPTOBUTANOATE [FHFI]
    • Hexyl 3-mercaptobutanoate (FIFH)
    • hexyl 3-sulanylbutanoate
    • SCHEMBL5898808
    • CHEBI:169200
    • DTXCID001427625
    • LMFA07010907
    • Butanoic acid, 3-mercapto-, hexyl ester
    • NS00121869
    • Q27271218

  • Applications

    Hexyl 3-mercaptobutanoate (CAS 796857-79-9) is an organosulfur compound mainly used as an intermediate in fragrance chemistry and in the synthesis of sulfur-containing aroma compounds for perfumery; it is also evaluated as a thiol-bearing building block for polymers and plastics, enabling thiol-ene or thioester chemistries to form crosslinked networks in coatings, resins, and adhesives; in cosmetics and household products it may serve as a fragrance ingredient or intermediate in formulation; it may be considered for specialty plastic and coating systems, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3396.85
    methanol 3722.18
    isopropanol 2723.97
    water 0.94
    ethyl acetate 1555.42
    n-propanol 2128.0
    acetone 5155.84
    n-butanol 1790.48
    acetonitrile 1704.91
    DMF 3444.26
    toluene 476.97
    isobutanol 1623.2
    1,4-dioxane 2469.23
    methyl acetate 1439.88
    THF 4004.15
    2-butanone 2341.64
    n-pentanol 1316.78
    sec-butanol 1971.98
    n-hexane 160.84
    ethylene glycol 467.15
    NMP 2390.0
    cyclohexane 281.01
    DMSO 3992.13
    n-butyl acetate 1200.78
    n-octanol 498.01
    chloroform 3561.0
    n-propyl acetate 1034.2
    acetic acid 3502.59
    dichloromethane 2778.45
    cyclohexanone 3304.76
    propylene glycol 833.49
    isopropyl acetate 970.51
    DMAc 1954.88
    2-ethoxyethanol 1299.96
    isopentanol 1479.04
    n-heptane 61.3
    ethyl formate 885.08
    1,2-dichloroethane 1959.96
    n-hexanol 1111.24
    2-methoxyethanol 2325.33
    isobutyl acetate 685.54
    tetrachloromethane 354.56
    n-pentyl acetate 724.83
    transcutol 4079.94
    n-heptanol 420.04
    ethylbenzene 292.57
    MIBK 962.43
    2-propoxyethanol 1409.96
    tert-butanol 2547.5
    MTBE 1615.88
    2-butoxyethanol 750.86
    propionic acid 1513.66
    o-xylene 329.0
    formic acid 707.26
    diethyl ether 1393.49
    m-xylene 368.56
    p-xylene 468.87
    chlorobenzene 935.6
    dimethyl carbonate 322.9
    n-octane 31.7
    formamide 842.62
    cyclopentanone 3063.7
    2-pentanone 1891.51
    anisole 647.4
    cyclopentyl methyl ether 1332.39
    gamma-butyrolactone 2738.09
    1-methoxy-2-propanol 1754.64
    pyridine 1909.96
    3-pentanone 1034.76
    furfural 2003.52
    n-dodecane 28.48
    diethylene glycol 1077.1
    diisopropyl ether 360.07
    tert-amyl alcohol 1779.47
    acetylacetone 1802.54
    n-hexadecane 33.4
    acetophenone 710.51
    methyl propionate 929.93
    isopentyl acetate 1059.58
    trichloroethylene 3935.76
    n-nonanol 395.76
    cyclohexanol 1715.07
    benzyl alcohol 682.9
    2-ethylhexanol 523.98
    isooctanol 343.78
    dipropyl ether 479.65
    1,2-dichlorobenzene 771.8
    ethyl lactate 383.25
    propylene carbonate 1334.32
    n-methylformamide 1321.76
    2-pentanol 1256.2
    n-pentane 111.36
    1-propoxy-2-propanol 1035.6
    1-methoxy-2-propyl acetate 929.77
    2-(2-methoxypropoxy) propanol 699.32
    mesitylene 235.97
    ε-caprolactone 2066.44
    p-cymene 179.7
    epichlorohydrin 2589.18
    1,1,1-trichloroethane 1909.94
    2-aminoethanol 977.82
    morpholine-4-carbaldehyde 1976.4
    sulfolane 2814.29
    2,2,4-trimethylpentane 61.72
    2-methyltetrahydrofuran 2600.6
    n-hexyl acetate 1046.31
    isooctane 52.27
    2-(2-butoxyethoxy)ethanol 1020.98
    sec-butyl acetate 681.25
    tert-butyl acetate 1067.93
    decalin 100.14
    glycerin 908.01
    diglyme 1829.22
    acrylic acid 1272.72
    isopropyl myristate 310.06
    n-butyric acid 2230.83
    acetyl acetate 890.66
    di(2-ethylhexyl) phthalate 305.93
    ethyl propionate 654.78
    nitromethane 3650.87
    1,2-diethoxyethane 1066.64
    benzonitrile 934.55
    trioctyl phosphate 229.48
    1-bromopropane 1179.94
    gamma-valerolactone 3074.64
    n-decanol 265.71
    triethyl phosphate 252.02
    4-methyl-2-pentanol 562.93
    propionitrile 1083.06
    vinylene carbonate 1144.26
    1,1,2-trichlorotrifluoroethane 1947.81
    DMS 624.73
    cumene 202.77
    2-octanol 341.36
    2-hexanone 1331.54
    octyl acetate 413.99
    limonene 320.17
    1,2-dimethoxyethane 2128.11
    ethyl orthosilicate 250.66
    tributyl phosphate 300.88
    diacetone alcohol 1232.78
    N,N-dimethylaniline 409.77
    acrylonitrile 1223.82
    aniline 753.89
    1,3-propanediol 1434.06
    bromobenzene 925.59
    dibromomethane 2040.19
    1,1,2,2-tetrachloroethane 3065.93
    2-methyl-cyclohexyl acetate 519.59
    tetrabutyl urea 386.74
    diisobutyl methanol 293.46
    2-phenylethanol 646.44
    styrene 404.86
    dioctyl adipate 468.5
    dimethyl sulfate 566.49
    ethyl butyrate 588.49
    methyl lactate 514.14
    butyl lactate 592.78
    diethyl carbonate 352.37
    propanediol butyl ether 997.2
    triethyl orthoformate 393.09
    p-tert-butyltoluene 178.24
    methyl 4-tert-butylbenzoate 544.86
    morpholine 3168.58
    tert-butylamine 1269.86
    n-dodecanol 196.11
    dimethoxymethane 1189.43
    ethylene carbonate 972.88
    cyrene 632.22
    2-ethoxyethyl acetate 895.71
    2-ethylhexyl acetate 731.52
    1,2,4-trichlorobenzene 987.73
    4-methylpyridine 1794.79
    dibutyl ether 579.03
    2,6-dimethyl-4-heptanol 293.46
    DEF 1448.21
    dimethyl isosorbide 1016.54
    tetrachloroethylene 1831.46
    eugenol 566.81
    triacetin 833.94
    span 80 727.39
    1,4-butanediol 599.35
    1,1-dichloroethane 2377.96
    2-methyl-1-pentanol 1016.95
    methyl formate 952.2
    2-methyl-1-butanol 1293.22
    n-decane 53.27
    butyronitrile 1430.2
    3,7-dimethyl-1-octanol 474.5
    1-chlorooctane 291.49
    1-chlorotetradecane 100.72
    n-nonane 53.83
    undecane 36.83
    tert-butylcyclohexane 91.47
    cyclooctane 57.47
    cyclopentanol 1707.69
    tetrahydropyran 3060.58
    tert-amyl methyl ether 888.88
    2,5,8-trioxanonane 1110.8
    1-hexene 701.51
    2-isopropoxyethanol 943.88
    2,2,2-trifluoroethanol 679.64
    methyl butyrate 1072.48

    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