3-Mercaptohexyl hexanoate

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  • Identifiers

    CAS number
    136954-22-8

    Molecular formula
    C12H24O2S

    SMILES
    CCCCCC(=O)OCCC(CCC)S

  • Odor profile

    Fragrance
    Fruity 92.92%
    Tropical 74.5%
    Sulfurous 70.16%
    Black currant 46.54%
    Herbal 42.92%
    Grapefruit 42.27%
    Green 35.15%
    Pineapple 32.54%
    Peach 31.68%
    Cheesy 30.24%

     

    Flavor
    Fruity 70.1%
    Tropical 52.52%
    Green 40.0%
    Pineapple 37.6%
    Sulfury 36.4%
    Sulfurous 33.77%
    Oily 32.03%
    Floral 30.59%
    Cheese 30.46%
    Ripe 27.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.07 (neutral)

    Molecular weight
    232.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    286°C

    Flash point

    • 104.12 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in 50% heptane and ethanol, 10% triacetin

  • Synonyms

    • 3-Mercaptohexyl hexanoate
    • 136954-22-8
    • 3-Sulfanylhexyl hexanoate
    • 3-Thiohexyl caproate
    • 3-Mercaptohexyl caproate
    • Hexanoic acid, 3-mercaptohexyl ester
    • FEMA no. 3853
    • (+/-)-3-Mercaptohexyl hexanoate
    • 3-Mercaptohexyl hexanoate [FHFI]
    • UNII-023W2KD2VX
    • 3-Mercaptohexyl hexanoate, (+/-)-
    • 023W2KD2VX
    • DTXSID70869868
    • 3-sulanylhexyl hexanoate
    • 3-Sulfanylhexyl hexanoate #
    • SCHEMBL725852
    • DTXCID60817772
    • CHEBI:173672
    • 3-mercaptohexyl hexanoate, AldrichCPR
    • AKOS015898603
    • AS-85628
    • NS00123009
    • Q27231490
    • 603-989-2

  • Applications

    3-Mercaptohexyl hexanoate (CAS 136954-22-8) is used primarily as a sulfur-containing fragrance ingredient, delivering distinctive notes in perfumery and cosmetics/personal care; it is commonly evaluated as an odorant and as a fragrance intermediate for synthesizing other sulfur-containing aroma compounds; it may be incorporated into household products to contribute fragrance formulations; in industrial manufacturing, it can function as a fragrance additive in coatings, inks, and cleaners; owing to its thiol group, it may serve as a functional intermediate or reactive modifier in specialty polymers or coatings (for example in thiol-ene chemistries), though such use is niche and formulation-dependent; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3177.55
    methanol 3466.53
    isopropanol 2107.47
    water 0.25
    ethyl acetate 2931.12
    n-propanol 1885.17
    acetone 6889.4
    n-butanol 1697.62
    acetonitrile 2206.97
    DMF 4549.53
    toluene 961.78
    isobutanol 1350.97
    1,4-dioxane 3758.2
    methyl acetate 2215.49
    THF 6075.92
    2-butanone 3397.07
    n-pentanol 1104.56
    sec-butanol 1568.73
    n-hexane 130.65
    ethylene glycol 244.42
    NMP 3697.06
    cyclohexane 380.09
    DMSO 5317.57
    n-butyl acetate 1923.91
    n-octanol 354.95
    chloroform 4612.2
    n-propyl acetate 1600.77
    acetic acid 2695.18
    dichloromethane 4563.24
    cyclohexanone 5124.51
    propylene glycol 430.72
    isopropyl acetate 1779.41
    DMAc 2932.58
    2-ethoxyethanol 1495.91
    isopentanol 1443.94
    n-heptane 60.74
    ethyl formate 1294.92
    1,2-dichloroethane 3616.99
    n-hexanol 923.91
    2-methoxyethanol 2728.98
    isobutyl acetate 957.43
    tetrachloromethane 534.84
    n-pentyl acetate 1099.99
    transcutol 5477.67
    n-heptanol 350.43
    ethylbenzene 402.85
    MIBK 1408.69
    2-propoxyethanol 1536.34
    tert-butanol 2221.56
    MTBE 2187.82
    2-butoxyethanol 778.43
    propionic acid 1422.61
    o-xylene 507.53
    formic acid 576.13
    diethyl ether 2514.64
    m-xylene 579.24
    p-xylene 606.53
    chlorobenzene 1544.78
    dimethyl carbonate 474.12
    n-octane 27.68
    formamide 1029.67
    cyclopentanone 4438.93
    2-pentanone 2988.21
    anisole 915.1
    cyclopentyl methyl ether 2177.8
    gamma-butyrolactone 4144.41
    1-methoxy-2-propanol 1831.53
    pyridine 3297.6
    3-pentanone 1684.06
    furfural 2844.39
    n-dodecane 23.69
    diethylene glycol 1014.7
    diisopropyl ether 556.79
    tert-amyl alcohol 1551.07
    acetylacetone 2863.48
    n-hexadecane 29.11
    acetophenone 971.57
    methyl propionate 1584.28
    isopentyl acetate 1548.11
    trichloroethylene 6084.71
    n-nonanol 309.09
    cyclohexanol 1820.61
    benzyl alcohol 780.02
    2-ethylhexanol 502.87
    isooctanol 290.59
    dipropyl ether 638.16
    1,2-dichlorobenzene 1199.12
    ethyl lactate 418.59
    propylene carbonate 1848.04
    n-methylformamide 1690.51
    2-pentanol 1108.43
    n-pentane 109.89
    1-propoxy-2-propanol 1092.58
    1-methoxy-2-propyl acetate 1437.63
    2-(2-methoxypropoxy) propanol 747.15
    mesitylene 335.82
    ε-caprolactone 3444.0
    p-cymene 230.45
    epichlorohydrin 4423.83
    1,1,1-trichloroethane 3010.62
    2-aminoethanol 657.47
    morpholine-4-carbaldehyde 3078.59
    sulfolane 3930.64
    2,2,4-trimethylpentane 64.64
    2-methyltetrahydrofuran 4183.46
    n-hexyl acetate 1267.34
    isooctane 51.27
    2-(2-butoxyethoxy)ethanol 1171.22
    sec-butyl acetate 1040.08
    tert-butyl acetate 1748.45
    decalin 128.07
    glycerin 546.77
    diglyme 2444.02
    acrylic acid 1063.25
    isopropyl myristate 354.98
    n-butyric acid 2454.46
    acetyl acetate 1522.88
    di(2-ethylhexyl) phthalate 342.42
    ethyl propionate 1084.53
    nitromethane 4698.99
    1,2-diethoxyethane 1769.16
    benzonitrile 1218.53
    trioctyl phosphate 237.62
    1-bromopropane 1888.7
    gamma-valerolactone 4817.15
    n-decanol 207.01
    triethyl phosphate 334.18
    4-methyl-2-pentanol 541.28
    propionitrile 1335.17
    vinylene carbonate 1533.94
    1,1,2-trichlorotrifluoroethane 2240.6
    DMS 902.93
    cumene 242.7
    2-octanol 267.03
    2-hexanone 1649.0
    octyl acetate 452.77
    limonene 441.33
    1,2-dimethoxyethane 2726.16
    ethyl orthosilicate 327.64
    tributyl phosphate 343.31
    diacetone alcohol 1517.32
    N,N-dimethylaniline 527.47
    acrylonitrile 1495.77
    aniline 1062.29
    1,3-propanediol 1227.62
    bromobenzene 1672.66
    dibromomethane 3100.45
    1,1,2,2-tetrachloroethane 4474.08
    2-methyl-cyclohexyl acetate 698.1
    tetrabutyl urea 441.04
    diisobutyl methanol 289.73
    2-phenylethanol 748.98
    styrene 635.2
    dioctyl adipate 556.33
    dimethyl sulfate 818.85
    ethyl butyrate 941.56
    methyl lactate 555.67
    butyl lactate 703.85
    diethyl carbonate 537.64
    propanediol butyl ether 800.87
    triethyl orthoformate 564.46
    p-tert-butyltoluene 224.03
    methyl 4-tert-butylbenzoate 641.33
    morpholine 4868.58
    tert-butylamine 1182.05
    n-dodecanol 153.13
    dimethoxymethane 1897.83
    ethylene carbonate 1397.83
    cyrene 714.39
    2-ethoxyethyl acetate 1518.01
    2-ethylhexyl acetate 1131.5
    1,2,4-trichlorobenzene 1462.01
    4-methylpyridine 3003.36
    dibutyl ether 696.43
    2,6-dimethyl-4-heptanol 289.73
    DEF 2505.24
    dimethyl isosorbide 1327.33
    tetrachloroethylene 2588.94
    eugenol 622.82
    triacetin 1064.22
    span 80 729.94
    1,4-butanediol 446.83
    1,1-dichloroethane 3711.97
    2-methyl-1-pentanol 918.25
    methyl formate 1137.47
    2-methyl-1-butanol 1221.72
    n-decane 43.77
    butyronitrile 1882.84
    3,7-dimethyl-1-octanol 402.89
    1-chlorooctane 290.3
    1-chlorotetradecane 99.08
    n-nonane 41.62
    undecane 30.41
    tert-butylcyclohexane 97.43
    cyclooctane 72.14
    cyclopentanol 1743.5
    tetrahydropyran 4949.53
    tert-amyl methyl ether 1234.37
    2,5,8-trioxanonane 1372.3
    1-hexene 679.01
    2-isopropoxyethanol 1027.37
    2,2,2-trifluoroethanol 583.8
    methyl butyrate 1715.33

    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