3-Mercaptohexyl butyrate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    136954-21-7

    Molecular formula
    C10H20O2S

    SMILES
    CCCC(CCOC(=O)CCC)S

  • Odor profile

    Fragrance
    Fruity 94.41%
    Tropical 75.41%
    Sulfurous 74.64%
    Black currant 47.5%
    Grapefruit 39.31%
    Pineapple 35.06%
    Grape 33.43%
    Herbal 33.3%
    Onion 31.1%
    Cheesy 30.45%

     

    Flavor
    Fruity 86.67%
    Tropical 60.18%
    Pineapple 51.3%
    Sulfury 37.36%
    Ripe 36.06%
    Berry 34.4%
    Sulfurous 34.03%
    Floral 33.77%
    Green 32.34%
    Cheese 29.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.01 (neutral)

    Molecular weight
    204.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 196.00 °C. @ 760.00 mm Hg

    Flash point

    • 91.31 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in ethanol and heptane

  • Synonyms

    • 3-Mercaptohexyl butyrate
    • 136954-21-7
    • 3-sulfanylhexyl butanoate
    • 3-Thiohexyl butyrate
    • 3-Thiohexyl butanoate
    • FEMA no. 3852
    • 3-Mercaptohexyl butanoate
    • (+/-)-3-Mercaptohexyl butyrate
    • 3-Mercaptohexyl butyrate [FHFI]
    • RGA574NASM
    • 3-Mercaptohexyl butyrate, (+/-)-
    • Butanoic acid, 3-mercaptohexyl ester
    • DTXSID10869867
    • UNII-RGA574NASM
    • 3-MERCAPTOHEXYLBUTYRATE
    • 3-Mercatohexyl Butyrate
    • 3-sulanylhexyl butanoate
    • 3-Sulfanylhexyl butyrate #
    • SCHEMBL111564
    • FEMA 3852
    • DTXCID00817771
    • CHEBI:165640
    • butanoic acid 3-mercaptohexyl ester
    • MFCD08457873
    • AKOS015898602
    • FM35720
    • NS00125566
    • A807232
    • Q27288107
    • 603-988-7
    • 924-791-5

  • Applications

    3-Mercaptohexyl butyrate (CAS 136954-21-7) is an ester of butyric acid with 3-mercaptohexanol; in industry it is primarily considered a fragrance ingredient and odorant for perfumery, contributing sulfur-containing aroma notes and serving as a component in fragrance formulations. It may act as a fixative or aroma modifier to help extend fragrance longevity in some formulations. The compound is commonly evaluated as an intermediate in the synthesis of more complex aroma compounds used in cosmetics and other fragrance-related applications. In cosmetics/personal care and in household products such as cleaners and air fresheners, it can be used to impart a distinctive scent, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3896.21
    methanol 4519.06
    isopropanol 2841.5
    water 0.59
    ethyl acetate 2547.3
    n-propanol 2386.22
    acetone 7355.39
    n-butanol 2066.53
    acetonitrile 2890.85
    DMF 4671.05
    toluene 798.15
    isobutanol 1766.28
    1,4-dioxane 3442.76
    methyl acetate 2044.03
    THF 5454.02
    2-butanone 3384.85
    n-pentanol 1442.34
    sec-butanol 2091.33
    n-hexane 169.83
    ethylene glycol 367.4
    NMP 3448.59
    cyclohexane 359.07
    DMSO 5439.81
    n-butyl acetate 1703.64
    n-octanol 456.75
    chloroform 4683.13
    n-propyl acetate 1409.16
    acetic acid 3881.92
    dichloromethane 4090.24
    cyclohexanone 4670.51
    propylene glycol 626.59
    isopropyl acetate 1439.7
    DMAc 2515.6
    2-ethoxyethanol 1555.97
    isopentanol 1677.91
    n-heptane 63.33
    ethyl formate 1246.07
    1,2-dichloroethane 3000.14
    n-hexanol 1144.49
    2-methoxyethanol 2837.12
    isobutyl acetate 845.22
    tetrachloromethane 497.16
    n-pentyl acetate 974.66
    transcutol 5215.05
    n-heptanol 395.94
    ethylbenzene 365.57
    MIBK 1276.88
    2-propoxyethanol 1622.62
    tert-butanol 2757.78
    MTBE 2203.56
    2-butoxyethanol 775.71
    propionic acid 1727.46
    o-xylene 446.67
    formic acid 811.39
    diethyl ether 2432.6
    m-xylene 516.9
    p-xylene 567.12
    chlorobenzene 1414.66
    dimethyl carbonate 431.82
    n-octane 32.74
    formamide 1220.65
    cyclopentanone 4205.11
    2-pentanone 2792.52
    anisole 815.73
    cyclopentyl methyl ether 1943.78
    gamma-butyrolactone 3980.3
    1-methoxy-2-propanol 1984.73
    pyridine 2982.51
    3-pentanone 1514.83
    furfural 2612.69
    n-dodecane 29.3
    diethylene glycol 1123.87
    diisopropyl ether 524.54
    tert-amyl alcohol 1931.87
    acetylacetone 2514.57
    n-hexadecane 35.15
    acetophenone 878.66
    methyl propionate 1396.23
    isopentyl acetate 1370.48
    trichloroethylene 5586.18
    n-nonanol 371.53
    cyclohexanol 2031.72
    benzyl alcohol 801.24
    2-ethylhexanol 538.84
    isooctanol 327.61
    dipropyl ether 579.07
    1,2-dichlorobenzene 1035.58
    ethyl lactate 402.35
    propylene carbonate 1728.76
    n-methylformamide 1891.63
    2-pentanol 1349.43
    n-pentane 133.63
    1-propoxy-2-propanol 1145.95
    1-methoxy-2-propyl acetate 1266.35
    2-(2-methoxypropoxy) propanol 739.13
    mesitylene 313.75
    ε-caprolactone 3035.78
    p-cymene 210.84
    epichlorohydrin 3866.0
    1,1,1-trichloroethane 2732.9
    2-aminoethanol 894.05
    morpholine-4-carbaldehyde 2724.63
    sulfolane 3846.26
    2,2,4-trimethylpentane 71.71
    2-methyltetrahydrofuran 3664.18
    n-hexyl acetate 1252.68
    isooctane 59.42
    2-(2-butoxyethoxy)ethanol 1122.76
    sec-butyl acetate 901.5
    tert-butyl acetate 1494.88
    decalin 121.41
    glycerin 742.84
    diglyme 2151.03
    acrylic acid 1389.97
    isopropyl myristate 349.09
    n-butyric acid 2706.53
    acetyl acetate 1300.92
    di(2-ethylhexyl) phthalate 339.84
    ethyl propionate 902.11
    nitromethane 5353.34
    1,2-diethoxyethane 1561.84
    benzonitrile 1270.43
    trioctyl phosphate 243.41
    1-bromopropane 1766.43
    gamma-valerolactone 4281.73
    n-decanol 249.82
    triethyl phosphate 299.27
    4-methyl-2-pentanol 600.59
    propionitrile 1491.31
    vinylene carbonate 1444.19
    1,1,2-trichlorotrifluoroethane 2223.07
    DMS 818.69
    cumene 229.12
    2-octanol 324.17
    2-hexanone 1625.85
    octyl acetate 462.31
    limonene 390.17
    1,2-dimethoxyethane 2695.4
    ethyl orthosilicate 297.19
    tributyl phosphate 337.1
    diacetone alcohol 1464.19
    N,N-dimethylaniline 486.29
    acrylonitrile 1712.08
    aniline 1026.63
    1,3-propanediol 1481.81
    bromobenzene 1463.7
    dibromomethane 2926.74
    1,1,2,2-tetrachloroethane 4036.48
    2-methyl-cyclohexyl acetate 619.38
    tetrabutyl urea 436.27
    diisobutyl methanol 308.89
    2-phenylethanol 737.86
    styrene 570.84
    dioctyl adipate 529.29
    dimethyl sulfate 768.16
    ethyl butyrate 771.35
    methyl lactate 552.01
    butyl lactate 671.71
    diethyl carbonate 460.18
    propanediol butyl ether 937.53
    triethyl orthoformate 482.78
    p-tert-butyltoluene 208.63
    methyl 4-tert-butylbenzoate 610.23
    morpholine 4443.55
    tert-butylamine 1416.38
    n-dodecanol 183.82
    dimethoxymethane 1687.51
    ethylene carbonate 1260.96
    cyrene 703.79
    2-ethoxyethyl acetate 1257.62
    2-ethylhexyl acetate 964.1
    1,2,4-trichlorobenzene 1284.99
    4-methylpyridine 2798.19
    dibutyl ether 702.07
    2,6-dimethyl-4-heptanol 308.89
    DEF 2140.4
    dimethyl isosorbide 1221.32
    tetrachloroethylene 2346.85
    eugenol 611.51
    triacetin 973.82
    span 80 747.96
    1,4-butanediol 590.79
    1,1-dichloroethane 3519.99
    2-methyl-1-pentanol 1121.68
    methyl formate 1304.2
    2-methyl-1-butanol 1468.73
    n-decane 53.97
    butyronitrile 2116.66
    3,7-dimethyl-1-octanol 467.37
    1-chlorooctane 317.47
    1-chlorotetradecane 109.44
    n-nonane 52.67
    undecane 37.73
    tert-butylcyclohexane 103.88
    cyclooctane 68.13
    cyclopentanol 2009.79
    tetrahydropyran 4484.13
    tert-amyl methyl ether 1193.57
    2,5,8-trioxanonane 1257.43
    1-hexene 828.07
    2-isopropoxyethanol 1071.8
    2,2,2-trifluoroethanol 749.25
    methyl butyrate 1449.36

    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