Cyclohexyl 3-sulfanylpropanoate

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  • Identifiers

    CAS number
    103604-42-8

    Molecular formula
    C9H16O2S

    SMILES
    C1CCC(CC1)OC(=O)CCS

    Safety labels

  • Odor profile

    Fragrance
    Fruity 79.19%
    Sulfurous 68.3%
    Tropical 62.43%
    Meaty 36.82%
    Cheesy 35.56%
    Roasted 33.98%
    Pineapple 32.77%
    Black currant 30.81%
    Onion 29.51%
    Peach 28.53%

     

    Flavor
    Fruity 47.72%
    Tropical 28.5%
    Pineapple 28.47%
    Fatty 28.01%
    Sweet 27.88%
    Odorless 27.24%
    Cheese 26.51%
    Fruit 26.19%
    Animal 24.47%
    Sulfury 23.66%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.09 (neutral)

    Molecular weight
    188.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 105.13 ˚C est.

  • Synonyms

    • cyclohexyl 3-sulfanylpropanoate
    • 103604-42-8
    • CYCLOHEXYL 3-MERCAPTOPROPIONATE
    • cyclohexyl-3-mercaptopropanoate
    • cyclohexyl-3-mercaptopropionate
    • Cyclohexyl 3-mercaptopropanoate
    • SCHEMBL5829801
    • SCHEMBL7537201
    • DTXSID00545901
    • AKOS006294465
    • 103604-42-8

  • Applications

    Cyclohexyl 3-sulfanylpropanoate (CAS 103604-42-8) is primarily used as a reactive intermediate and building block in organic synthesis with relevance to polymers and coatings: the thiol group enables thiol-ene and thiol-epoxy crosslinking, while the cyclohexyl ester provides a lipophilic handle and controlled hydrolysis behavior. It may be used as a precursor in fragrance and perfumery applications, where the mercaptan-containing ester can be transformed into odor-active fragments or serve as a scent component precursor; in cosmetics and personal care, it is commonly evaluated as an intermediate in fragrance compound synthesis. It can also serve in pharmaceutical and agrochemical syntheses as a sulfur-containing building block for thioester formation or for constructing sulfur-containing heterocycles. In industrial manufacturing and adhesives, it may function as a reactive additive to improve cure or adhesion through the thiol functionality. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 591.47
    methanol 815.77
    isopropanol 522.92
    water 0.95
    ethyl acetate 289.65
    n-propanol 413.19
    acetone 839.36
    n-butanol 360.25
    acetonitrile 425.91
    DMF 995.8
    toluene 187.47
    isobutanol 326.89
    1,4-dioxane 681.24
    methyl acetate 356.53
    THF 952.12
    2-butanone 460.51
    n-pentanol 287.28
    sec-butanol 357.94
    n-hexane 32.71
    ethylene glycol 114.85
    NMP 700.15
    cyclohexane 70.98
    DMSO 1095.44
    n-butyl acetate 279.73
    n-octanol 147.21
    chloroform 1857.56
    n-propyl acetate 262.07
    acetic acid 836.04
    dichloromethane 1303.16
    cyclohexanone 736.37
    propylene glycol 178.15
    isopropyl acetate 202.76
    DMAc 627.2
    2-ethoxyethanol 328.84
    isopentanol 304.48
    n-heptane 17.84
    ethyl formate 276.06
    1,2-dichloroethane 663.4
    n-hexanol 236.78
    2-methoxyethanol 542.51
    isobutyl acetate 180.83
    tetrachloromethane 143.14
    n-pentyl acetate 219.17
    transcutol 1085.94
    n-heptanol 124.39
    ethylbenzene 114.02
    MIBK 217.07
    2-propoxyethanol 352.87
    tert-butanol 453.81
    MTBE 266.76
    2-butoxyethanol 235.8
    propionic acid 417.68
    o-xylene 120.52
    formic acid 218.43
    diethyl ether 244.42
    m-xylene 119.49
    p-xylene 174.37
    chlorobenzene 416.24
    dimethyl carbonate 112.5
    n-octane 11.43
    formamide 278.33
    cyclopentanone 842.5
    2-pentanone 333.16
    anisole 230.69
    cyclopentyl methyl ether 301.52
    gamma-butyrolactone 863.79
    1-methoxy-2-propanol 397.22
    pyridine 772.78
    3-pentanone 233.56
    furfural 761.82
    n-dodecane 13.01
    diethylene glycol 307.2
    diisopropyl ether 69.62
    tert-amyl alcohol 300.41
    acetylacetone 400.93
    n-hexadecane 14.85
    acetophenone 262.19
    methyl propionate 221.6
    isopentyl acetate 247.81
    trichloroethylene 1442.91
    n-nonanol 123.74
    cyclohexanol 368.19
    benzyl alcohol 259.01
    2-ethylhexanol 130.6
    isooctanol 102.01
    dipropyl ether 123.27
    1,2-dichlorobenzene 347.62
    ethyl lactate 127.31
    propylene carbonate 435.36
    n-methylformamide 411.46
    2-pentanol 229.28
    n-pentane 25.99
    1-propoxy-2-propanol 260.33
    1-methoxy-2-propyl acetate 232.59
    2-(2-methoxypropoxy) propanol 224.52
    mesitylene 78.17
    ε-caprolactone 550.96
    p-cymene 69.99
    epichlorohydrin 751.32
    1,1,1-trichloroethane 575.75
    2-aminoethanol 235.13
    morpholine-4-carbaldehyde 658.49
    sulfolane 898.0
    2,2,4-trimethylpentane 17.91
    2-methyltetrahydrofuran 550.94
    n-hexyl acetate 292.49
    isooctane 13.49
    2-(2-butoxyethoxy)ethanol 325.23
    sec-butyl acetate 163.05
    tert-butyl acetate 215.84
    decalin 33.27
    glycerin 224.78
    diglyme 590.6
    acrylic acid 435.58
    isopropyl myristate 106.04
    n-butyric acid 508.09
    acetyl acetate 236.0
    di(2-ethylhexyl) phthalate 115.91
    ethyl propionate 175.42
    nitromethane 932.55
    1,2-diethoxyethane 285.61
    benzonitrile 398.47
    trioctyl phosphate 84.6
    1-bromopropane 369.03
    gamma-valerolactone 855.1
    n-decanol 87.67
    triethyl phosphate 96.15
    4-methyl-2-pentanol 128.72
    propionitrile 319.6
    vinylene carbonate 448.84
    1,1,2-trichlorotrifluoroethane 600.92
    DMS 215.85
    cumene 78.92
    2-octanol 100.09
    2-hexanone 293.93
    octyl acetate 135.0
    limonene 98.89
    1,2-dimethoxyethane 551.73
    ethyl orthosilicate 91.49
    tributyl phosphate 106.17
    diacetone alcohol 273.34
    N,N-dimethylaniline 165.27
    acrylonitrile 436.79
    aniline 272.96
    1,3-propanediol 332.74
    bromobenzene 424.96
    dibromomethane 875.27
    1,1,2,2-tetrachloroethane 1129.5
    2-methyl-cyclohexyl acetate 163.87
    tetrabutyl urea 133.52
    diisobutyl methanol 82.83
    2-phenylethanol 208.94
    styrene 174.79
    dioctyl adipate 163.76
    dimethyl sulfate 202.55
    ethyl butyrate 178.29
    methyl lactate 152.2
    butyl lactate 186.8
    diethyl carbonate 129.81
    propanediol butyl ether 289.72
    triethyl orthoformate 131.55
    p-tert-butyltoluene 63.86
    methyl 4-tert-butylbenzoate 206.6
    morpholine 731.91
    tert-butylamine 252.23
    n-dodecanol 66.43
    dimethoxymethane 325.23
    ethylene carbonate 359.31
    cyrene 231.56
    2-ethoxyethyl acetate 260.51
    2-ethylhexyl acetate 185.71
    1,2,4-trichlorobenzene 416.3
    4-methylpyridine 605.21
    dibutyl ether 161.9
    2,6-dimethyl-4-heptanol 82.83
    DEF 339.03
    dimethyl isosorbide 316.7
    tetrachloroethylene 724.98
    eugenol 223.83
    triacetin 282.28
    span 80 229.77
    1,4-butanediol 159.82
    1,1-dichloroethane 739.58
    2-methyl-1-pentanol 239.33
    methyl formate 310.92
    2-methyl-1-butanol 264.35
    n-decane 20.81
    butyronitrile 361.34
    3,7-dimethyl-1-octanol 130.24
    1-chlorooctane 95.81
    1-chlorotetradecane 38.04
    n-nonane 18.97
    undecane 15.85
    tert-butylcyclohexane 27.48
    cyclooctane 17.24
    cyclopentanol 423.61
    tetrahydropyran 646.18
    tert-amyl methyl ether 162.5
    2,5,8-trioxanonane 386.12
    1-hexene 150.89
    2-isopropoxyethanol 241.43
    2,2,2-trifluoroethanol 224.73
    methyl butyrate 285.08

    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