Hexyl mercaptoacetate

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  • Identifiers

    CAS number
    20292-01-7

    Molecular formula
    C8H16O2S

    SMILES
    CCCCCCOC(=O)CS

  • Odor profile

    Fragrance
    Fruity 89.21%
    Green 78.26%
    Tropical 67.97%
    Vegetable 40.12%
    Sweet 39.01%
    Herbal 38.67%
    Pineapple 37.97%
    Sulfurous 37.7%
    Fresh 32.35%
    Waxy 30.75%

     

    Flavor
    Fruity 54.2%
    Green 42.93%
    Fatty 37.08%
    Oily 36.49%
    Cheese 35.74%
    Waxy 35.27%
    Tropical 34.24%
    Mushroom 32.49%
    Sweet 29.87%
    Vegetable 29.83%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.43 (weak base)

    Molecular weight
    176.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    239°C

    Flash point

    • 90.85 ˚C est.

  • Synonyms

    • Hexyl mercaptoacetate
    • 20292-01-7
    • hexyl 2-sulfanylacetate
    • HEXYL 2-MERCAPTOACETATE
    • Acetic acid, 2-mercapto-, hexyl ester
    • HEXYL2-MERCAPTOACETATE
    • Acetic acid, mercapto-, hexyl ester
    • EINECS 243-696-3
    • DTXSID4066591
    • Hex-1-yl sulphanylacetate
    • hexylthioglycolate
    • hexyl thioglycolate
    • Hexyl sulfanylacetate #
    • SCHEMBL198860
    • DTXCID6036251
    • AKOS006228619
    • DB-026617
    • NS00026576
    • 243-696-3

  • Applications

    Hexyl mercaptoacetate (CAS 20292-01-7) is used as a sulfur-containing odorant and fragrance precursor in perfumery and cosmetics. It also serves as a versatile chemical intermediate in organic synthesis, used to prepare thioester and thioether derivatives and to introduce a thiol function into molecules. In polymer and materials science, it can act as a functional thiol building block for thiol-ene click reactions, enabling crosslinking and UV-curable coatings and adhesives. It may be employed as a precursor or additive in the formulation of specialty cleaners or household products to impart distinctive notes, and as a starting material for the synthesis of specialty polymers or resins. As with all sulfur-containing reagents, use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1443.57
    methanol 1773.26
    isopropanol 976.6
    water 0.33
    ethyl acetate 854.43
    n-propanol 829.83
    acetone 2644.59
    n-butanol 750.46
    acetonitrile 820.45
    DMF 2072.41
    toluene 275.74
    isobutanol 610.76
    1,4-dioxane 1215.17
    methyl acetate 716.8
    THF 1990.09
    2-butanone 1157.4
    n-pentanol 593.08
    sec-butanol 645.79
    n-hexane 109.17
    ethylene glycol 231.46
    NMP 1382.82
    cyclohexane 131.39
    DMSO 3583.76
    n-butyl acetate 754.07
    n-octanol 232.05
    chloroform 1397.12
    n-propyl acetate 621.44
    acetic acid 1549.34
    dichloromethane 1343.13
    cyclohexanone 1602.11
    propylene glycol 297.78
    isopropyl acetate 532.17
    DMAc 1159.36
    2-ethoxyethanol 782.01
    isopentanol 675.19
    n-heptane 44.69
    ethyl formate 460.6
    1,2-dichloroethane 1118.7
    n-hexanol 519.85
    2-methoxyethanol 1316.04
    isobutyl acetate 408.79
    tetrachloromethane 198.24
    n-pentyl acetate 421.58
    transcutol 3156.56
    n-heptanol 194.08
    ethylbenzene 162.86
    MIBK 539.13
    2-propoxyethanol 784.72
    tert-butanol 1105.19
    MTBE 772.44
    2-butoxyethanol 412.44
    propionic acid 669.55
    o-xylene 189.17
    formic acid 395.98
    diethyl ether 841.88
    m-xylene 215.41
    p-xylene 237.91
    chlorobenzene 478.1
    dimethyl carbonate 182.08
    n-octane 21.37
    formamide 545.3
    cyclopentanone 1702.13
    2-pentanone 1021.23
    anisole 377.92
    cyclopentyl methyl ether 778.93
    gamma-butyrolactone 1466.35
    1-methoxy-2-propanol 919.74
    pyridine 960.17
    3-pentanone 592.25
    furfural 1112.39
    n-dodecane 17.81
    diethylene glycol 643.28
    diisopropyl ether 201.49
    tert-amyl alcohol 721.68
    acetylacetone 1090.92
    n-hexadecane 21.03
    acetophenone 444.75
    methyl propionate 528.48
    isopentyl acetate 624.3
    trichloroethylene 1940.74
    n-nonanol 191.39
    cyclohexanol 699.17
    benzyl alcohol 380.9
    2-ethylhexanol 287.67
    isooctanol 162.75
    dipropyl ether 311.54
    1,2-dichlorobenzene 430.42
    ethyl lactate 220.11
    propylene carbonate 657.95
    n-methylformamide 731.4
    2-pentanol 500.2
    n-pentane 68.62
    1-propoxy-2-propanol 585.86
    1-methoxy-2-propyl acetate 577.65
    2-(2-methoxypropoxy) propanol 460.44
    mesitylene 142.63
    ε-caprolactone 1015.93
    p-cymene 116.05
    epichlorohydrin 1309.19
    1,1,1-trichloroethane 897.83
    2-aminoethanol 460.14
    morpholine-4-carbaldehyde 1207.53
    sulfolane 1780.43
    2,2,4-trimethylpentane 36.69
    2-methyltetrahydrofuran 1254.36
    n-hexyl acetate 560.05
    isooctane 30.18
    2-(2-butoxyethoxy)ethanol 699.16
    sec-butyl acetate 391.2
    tert-butyl acetate 632.31
    decalin 62.29
    glycerin 408.61
    diglyme 1270.94
    acrylic acid 599.17
    isopropyl myristate 190.98
    n-butyric acid 984.52
    acetyl acetate 524.44
    di(2-ethylhexyl) phthalate 187.24
    ethyl propionate 394.75
    nitromethane 1976.21
    1,2-diethoxyethane 803.6
    benzonitrile 527.75
    trioctyl phosphate 136.59
    1-bromopropane 619.03
    gamma-valerolactone 1620.97
    n-decanol 135.09
    triethyl phosphate 171.07
    4-methyl-2-pentanol 265.4
    propionitrile 520.9
    vinylene carbonate 572.75
    1,1,2-trichlorotrifluoroethane 990.34
    DMS 407.29
    cumene 120.34
    2-octanol 159.2
    2-hexanone 773.39
    octyl acetate 231.68
    limonene 196.93
    1,2-dimethoxyethane 1281.88
    ethyl orthosilicate 169.08
    tributyl phosphate 185.18
    diacetone alcohol 697.2
    N,N-dimethylaniline 275.49
    acrylonitrile 673.61
    aniline 401.88
    1,3-propanediol 657.14
    bromobenzene 500.66
    dibromomethane 938.97
    1,1,2,2-tetrachloroethane 1478.46
    2-methyl-cyclohexyl acetate 317.89
    tetrabutyl urea 254.66
    diisobutyl methanol 170.81
    2-phenylethanol 353.06
    styrene 239.76
    dioctyl adipate 307.42
    dimethyl sulfate 369.19
    ethyl butyrate 377.63
    methyl lactate 272.97
    butyl lactate 344.96
    diethyl carbonate 235.67
    propanediol butyl ether 543.86
    triethyl orthoformate 258.68
    p-tert-butyltoluene 114.96
    methyl 4-tert-butylbenzoate 328.48
    morpholine 1519.33
    tert-butylamine 601.92
    n-dodecanol 103.1
    dimethoxymethane 743.08
    ethylene carbonate 477.68
    cyrene 407.24
    2-ethoxyethyl acetate 603.98
    2-ethylhexyl acetate 453.29
    1,2,4-trichlorobenzene 537.47
    4-methylpyridine 915.41
    dibutyl ether 360.96
    2,6-dimethyl-4-heptanol 170.81
    DEF 883.57
    dimethyl isosorbide 679.02
    tetrachloroethylene 962.02
    eugenol 357.09
    triacetin 524.01
    span 80 442.19
    1,4-butanediol 292.03
    1,1-dichloroethane 1059.16
    2-methyl-1-pentanol 483.9
    methyl formate 513.34
    2-methyl-1-butanol 541.03
    n-decane 32.26
    butyronitrile 666.22
    3,7-dimethyl-1-octanol 244.56
    1-chlorooctane 156.34
    1-chlorotetradecane 58.51
    n-nonane 32.19
    undecane 22.86
    tert-butylcyclohexane 57.24
    cyclooctane 35.05
    cyclopentanol 731.69
    tetrahydropyran 1391.51
    tert-amyl methyl ether 465.11
    2,5,8-trioxanonane 800.84
    1-hexene 403.07
    2-isopropoxyethanol 551.83
    2,2,2-trifluoroethanol 308.59
    methyl butyrate 627.64

    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