3-(Acetylmercapto)hexyl acetate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    136954-25-1

    Molecular formula
    C10H18O3S

    SMILES
    CCCC(CCOC(=O)C)SC(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 83.1%
    Sulfurous 78.77%
    Tropical 74.28%
    Green 57.99%
    Sweet 51.41%
    Onion 43.41%
    Black currant 41.62%
    Meaty 39.73%
    Grapefruit 39.45%
    Vegetable 39.28%

     

    Flavor
    Fruity 66.25%
    Tropical 53.47%
    Sulfury 43.33%
    Green 35.69%
    Sulfurous 34.11%
    Floral 33.89%
    Ripe 28.22%
    Cheese 25.87%
    Vegetable 25.59%
    Box tree 25.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.11 (weak base)

    Molecular weight
    218.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 212.00 °C. @ 760.00 mm Hg

    Flash point

    • 109.68 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in ethanol and heptane

  • Synonyms

    • 136954-25-1
    • 3-(Acetylmercapto)hexyl acetate
    • 3-(ACETYLTHIO)HEXYL ACETATE
    • 3-acetylsulfanylhexyl Acetate
    • Passiflora acetate
    • 3-Acetylthiohexyl ethanoate
    • 3-Acetylthiohexyl acetate
    • Ethanethioic acid, S-[1-[2-(acetyloxy)ethyl]butyl] ester
    • FEMA No. 3816
    • (+/-)-3-Mercaptohexyl acetate
    • UNII-2951Y254J9
    • 3-Mercaptohexyl acetate, (+/-)-
    • 3-ACETYLMERCAPTOHEXYL ACETATE
    • 3-Acetylmercaptohexyl acetate [FIFH]
    • 3-(ACETYLSULFANYL)HEXYL ACETATE
    • S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate
    • Ethanethioic acid, S-(1-(2-(acetyloxy)ethyl)butyl) ester
    • 2951Y254J9
    • 3-Acetylsulfanylhexylacetat
    • 3-acetylsulanylhexyl acetate
    • SCHEMBL112653
    • FEMA 3816
    • DTXSID30869869
    • CHEBI:168680
    • LFA95425
    • AKOS028114499
    • FEMA NO. 3851, ACETYLMERCAPTO-
    • 3-ACETYLMERCAPTOHEXYL ACETATE [FHFI]
    • NS00121724
    • (+/-)-3-(ACETYLMERCAPTO)HEXYL ACETATE
    • G84794
    • 3-(ACETYLMERCAPTO)HEXYL ACETATE, (+/-)-
    • Q27254379

  • Applications

    3-(Acetylmercapto)hexyl acetate, CAS number: 136954-25-1, is commonly used as a masked thiol precursor in fragrance chemistry, enabling thiol notes in final aromas after deprotection. Practical applications include perfumery/fragrance (fragrance ingredient and precursor), cosmetics/personal care (fragrance component), household products and cleaners (fragrance enhancement), coatings/inks and adhesives (fragrance additive), and as an intermediate in fragrance manufacturing to develop complex aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 948.28
    methanol 1141.84
    isopropanol 722.14
    water 2.93
    ethyl acetate 868.99
    n-propanol 596.73
    acetone 1574.66
    n-butanol 534.09
    acetonitrile 809.64
    DMF 2533.59
    toluene 357.02
    isobutanol 422.94
    1,4-dioxane 1378.67
    methyl acetate 722.99
    THF 2144.69
    2-butanone 799.96
    n-pentanol 343.73
    sec-butanol 480.87
    n-hexane 14.83
    ethylene glycol 217.87
    NMP 2143.93
    cyclohexane 35.78
    DMSO 2134.4
    n-butyl acetate 380.17
    n-octanol 161.64
    chloroform 1393.91
    n-propyl acetate 368.33
    acetic acid 1357.97
    dichloromethane 1204.3
    cyclohexanone 1448.01
    propylene glycol 360.57
    isopropyl acetate 471.39
    DMAc 1668.75
    2-ethoxyethanol 716.48
    isopentanol 406.28
    n-heptane 10.39
    ethyl formate 501.93
    1,2-dichloroethane 779.51
    n-hexanol 306.91
    2-methoxyethanol 1445.41
    isobutyl acetate 250.8
    tetrachloromethane 117.98
    n-pentyl acetate 272.63
    transcutol 2049.65
    n-heptanol 122.8
    ethylbenzene 148.51
    MIBK 398.23
    2-propoxyethanol 727.6
    tert-butanol 924.86
    MTBE 536.83
    2-butoxyethanol 305.12
    propionic acid 652.83
    o-xylene 209.53
    formic acid 461.79
    diethyl ether 476.62
    m-xylene 257.91
    p-xylene 190.91
    chlorobenzene 530.27
    dimethyl carbonate 270.36
    n-octane 6.88
    formamide 642.43
    cyclopentanone 1644.25
    2-pentanone 739.43
    anisole 463.91
    cyclopentyl methyl ether 790.0
    gamma-butyrolactone 1896.68
    1-methoxy-2-propanol 1065.98
    pyridine 953.91
    3-pentanone 445.49
    furfural 1651.17
    n-dodecane 8.95
    diethylene glycol 646.93
    diisopropyl ether 121.59
    tert-amyl alcohol 582.86
    acetylacetone 1015.34
    n-hexadecane 10.61
    acetophenone 459.99
    methyl propionate 609.39
    isopentyl acetate 347.4
    trichloroethylene 1689.23
    n-nonanol 135.11
    cyclohexanol 627.76
    benzyl alcohol 427.18
    2-ethylhexanol 157.27
    isooctanol 103.25
    dipropyl ether 147.96
    1,2-dichlorobenzene 446.01
    ethyl lactate 208.32
    propylene carbonate 902.13
    n-methylformamide 925.76
    2-pentanol 323.33
    n-pentane 14.12
    1-propoxy-2-propanol 450.7
    1-methoxy-2-propyl acetate 532.14
    2-(2-methoxypropoxy) propanol 402.35
    mesitylene 139.03
    ε-caprolactone 1205.03
    p-cymene 83.88
    epichlorohydrin 1712.37
    1,1,1-trichloroethane 738.87
    2-aminoethanol 440.24
    morpholine-4-carbaldehyde 1930.59
    sulfolane 2118.43
    2,2,4-trimethylpentane 15.38
    2-methyltetrahydrofuran 1243.37
    n-hexyl acetate 440.35
    isooctane 12.85
    2-(2-butoxyethoxy)ethanol 546.36
    sec-butyl acetate 272.6
    tert-butyl acetate 539.3
    decalin 29.81
    glycerin 521.63
    diglyme 953.37
    acrylic acid 569.7
    isopropyl myristate 142.28
    n-butyric acid 854.64
    acetyl acetate 560.07
    di(2-ethylhexyl) phthalate 163.05
    ethyl propionate 320.29
    nitromethane 2167.42
    1,2-diethoxyethane 496.45
    benzonitrile 565.23
    trioctyl phosphate 106.65
    1-bromopropane 350.28
    gamma-valerolactone 2368.44
    n-decanol 98.11
    triethyl phosphate 145.51
    4-methyl-2-pentanol 172.66
    propionitrile 472.43
    vinylene carbonate 853.3
    1,1,2-trichlorotrifluoroethane 1059.75
    DMS 392.22
    cumene 96.34
    2-octanol 104.61
    2-hexanone 394.1
    octyl acetate 186.45
    limonene 136.82
    1,2-dimethoxyethane 1090.31
    ethyl orthosilicate 140.13
    tributyl phosphate 155.72
    diacetone alcohol 684.81
    N,N-dimethylaniline 276.9
    acrylonitrile 626.92
    aniline 527.65
    1,3-propanediol 666.56
    bromobenzene 509.7
    dibromomethane 732.12
    1,1,2,2-tetrachloroethane 1234.23
    2-methyl-cyclohexyl acetate 249.98
    tetrabutyl urea 207.79
    diisobutyl methanol 99.23
    2-phenylethanol 321.09
    styrene 210.87
    dioctyl adipate 240.79
    dimethyl sulfate 550.85
    ethyl butyrate 242.78
    methyl lactate 355.15
    butyl lactate 252.93
    diethyl carbonate 178.24
    propanediol butyl ether 425.92
    triethyl orthoformate 187.69
    p-tert-butyltoluene 86.49
    methyl 4-tert-butylbenzoate 334.84
    morpholine 1729.04
    tert-butylamine 376.46
    n-dodecanol 73.05
    dimethoxymethane 942.69
    ethylene carbonate 645.78
    cyrene 475.68
    2-ethoxyethyl acetate 459.01
    2-ethylhexyl acetate 260.41
    1,2,4-trichlorobenzene 612.24
    4-methylpyridine 1242.15
    dibutyl ether 191.49
    2,6-dimethyl-4-heptanol 99.23
    DEF 860.37
    dimethyl isosorbide 736.54
    tetrachloroethylene 644.9
    eugenol 328.73
    triacetin 488.41
    span 80 363.42
    1,4-butanediol 241.7
    1,1-dichloroethane 869.99
    2-methyl-1-pentanol 291.66
    methyl formate 731.03
    2-methyl-1-butanol 378.64
    n-decane 14.53
    butyronitrile 572.57
    3,7-dimethyl-1-octanol 167.98
    1-chlorooctane 96.35
    1-chlorotetradecane 37.99
    n-nonane 13.02
    undecane 11.03
    tert-butylcyclohexane 27.47
    cyclooctane 10.97
    cyclopentanol 687.44
    tetrahydropyran 1142.24
    tert-amyl methyl ether 380.66
    2,5,8-trioxanonane 665.03
    1-hexene 103.73
    2-isopropoxyethanol 459.23
    2,2,2-trifluoroethanol 402.18
    methyl butyrate 467.79

    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