3-Hexanethiol

Overview IFRA Request a quote

  • Identifiers

    CAS number
    1633-90-5

    Molecular formula
    C6H14S

    SMILES
    CCCC(CC)S

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.4%
    Fruity 66.69%
    Meaty 66.21%
    Onion 58.65%
    Savory 57.62%
    Tropical 56.73%
    Roasted 56.27%
    Alliaceous 49.78%
    Vegetable 49.64%
    Fatty 47.23%

     

    Flavor
    Sulfurous 62.91%
    Onion 54.28%
    Meaty 47.96%
    Sulfury 44.57%
    Fishy 36.29%
    Garlic 35.54%
    Gassy 31.82%
    Burnt 30.22%
    Vegetable 30.1%
    Ammoniacal 29.59%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    9.98 (weak base)

    Molecular weight
    118.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    133°C

    Flash point

    • 26.95 ˚C est.

  • Synonyms

    • Hexane-3-thiol
    • 3-Hexanethiol
    • 1633-90-5
    • 3-Mercaptohexane
    • 6YD4K9T3DN
    • EINECS 216-650-5
    • DTXSID80936813
    • FEMA NO. 4782, 3-
    • (+-)-3-Hexanethiol
    • RefChem:502153
    • DTXCID101365410
    • 216-650-5
    • 3-hexanthiol
    • UNII-6YD4K9T3DN
    • 1-Ethylbutyl hydrosulfide #
    • SCHEMBL24769
    • SCHEMBL24770
    • SCHEMBL201117
    • SCHEMBL2798527
    • SCHEMBL3949613
    • SCHEMBL8002254
    • SCHEMBL9021550
    • SCHEMBL9021833
    • SCHEMBL9264070
    • SCHEMBL16101281
    • (+/-)-3-HEXANETHIOL
    • BAA63390
    • 1,2-DIETHYL MERCAPTO ETHANE
    • AKOS006273812
    • NS00048432
    • EN300-189975
    • 1633-90-5

  • Applications

    3-Hexanethiol (CAS 1633-90-5) is primarily used as an odorant in perfumery and as a fragrance ingredient in cosmetics and some household products; it also serves as an intermediate in organic synthesis to prepare sulfur-containing compounds, and as a starting material for thiol-functional monomers or crosslinkers in polymers; in laboratory settings it is used as a building block for sulfur chemistry and related materials development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 570.32
    methanol 398.19
    isopropanol 602.62
    water 0.08
    ethyl acetate 567.97
    n-propanol 585.44
    acetone 785.43
    n-butanol 742.77
    acetonitrile 385.95
    DMF 395.19
    toluene 413.36
    isobutanol 494.03
    1,4-dioxane 1161.79
    methyl acetate 440.93
    THF 2139.74
    2-butanone 756.96
    n-pentanol 471.7
    sec-butanol 639.44
    n-hexane 446.43
    ethylene glycol 51.34
    NMP 534.65
    cyclohexane 575.38
    DMSO 661.09
    n-butyl acetate 1368.03
    n-octanol 396.2
    chloroform 1058.48
    n-propyl acetate 474.94
    acetic acid 252.66
    dichloromethane 829.91
    cyclohexanone 1221.95
    propylene glycol 106.4
    isopropyl acetate 425.81
    DMAc 311.42
    2-ethoxyethanol 360.83
    isopentanol 643.05
    n-heptane 615.1
    ethyl formate 257.92
    1,2-dichloroethane 575.31
    n-hexanol 1151.99
    2-methoxyethanol 547.93
    isobutyl acetate 348.9
    tetrachloromethane 382.88
    n-pentyl acetate 477.7
    transcutol 1143.53
    n-heptanol 425.64
    ethylbenzene 199.67
    MIBK 479.19
    2-propoxyethanol 953.38
    tert-butanol 871.86
    MTBE 993.62
    2-butoxyethanol 440.43
    propionic acid 269.67
    o-xylene 222.56
    formic acid 35.28
    diethyl ether 1160.07
    m-xylene 261.98
    p-xylene 241.19
    chlorobenzene 415.72
    dimethyl carbonate 82.52
    n-octane 158.05
    formamide 44.44
    cyclopentanone 1085.76
    2-pentanone 758.18
    anisole 300.41
    cyclopentyl methyl ether 999.89
    gamma-butyrolactone 741.94
    1-methoxy-2-propanol 484.66
    pyridine 712.85
    3-pentanone 497.88
    furfural 516.52
    n-dodecane 80.53
    diethylene glycol 354.82
    diisopropyl ether 397.78
    tert-amyl alcohol 701.99
    acetylacetone 499.83
    n-hexadecane 91.27
    acetophenone 240.06
    methyl propionate 323.41
    isopentyl acetate 947.69
    trichloroethylene 806.12
    n-nonanol 331.77
    cyclohexanol 718.84
    benzyl alcohol 222.38
    2-ethylhexanol 792.56
    isooctanol 341.59
    dipropyl ether 1192.58
    1,2-dichlorobenzene 323.29
    ethyl lactate 131.02
    propylene carbonate 418.69
    n-methylformamide 158.83
    2-pentanol 590.93
    n-pentane 390.0
    1-propoxy-2-propanol 935.87
    1-methoxy-2-propyl acetate 555.81
    2-(2-methoxypropoxy) propanol 326.59
    mesitylene 197.64
    ε-caprolactone 778.03
    p-cymene 249.19
    epichlorohydrin 778.95
    1,1,1-trichloroethane 763.84
    2-aminoethanol 134.27
    morpholine-4-carbaldehyde 521.03
    sulfolane 838.14
    2,2,4-trimethylpentane 143.08
    2-methyltetrahydrofuran 1650.9
    n-hexyl acetate 570.3
    isooctane 138.25
    2-(2-butoxyethoxy)ethanol 490.16
    sec-butyl acetate 324.46
    tert-butyl acetate 525.57
    decalin 166.65
    glycerin 122.42
    diglyme 802.58
    acrylic acid 160.97
    isopropyl myristate 264.38
    n-butyric acid 599.32
    acetyl acetate 278.53
    di(2-ethylhexyl) phthalate 167.24
    ethyl propionate 307.86
    nitromethane 313.67
    1,2-diethoxyethane 859.06
    benzonitrile 346.93
    trioctyl phosphate 167.15
    1-bromopropane 854.27
    gamma-valerolactone 870.7
    n-decanol 241.47
    triethyl phosphate 201.44
    4-methyl-2-pentanol 334.88
    propionitrile 458.83
    vinylene carbonate 288.2
    1,1,2-trichlorotrifluoroethane 384.63
    DMS 227.53
    cumene 146.59
    2-octanol 316.46
    2-hexanone 633.33
    octyl acetate 296.67
    limonene 525.49
    1,2-dimethoxyethane 820.96
    ethyl orthosilicate 224.0
    tributyl phosphate 201.16
    diacetone alcohol 465.92
    N,N-dimethylaniline 198.51
    acrylonitrile 339.39
    aniline 329.66
    1,3-propanediol 273.78
    bromobenzene 468.02
    dibromomethane 842.85
    1,1,2,2-tetrachloroethane 726.26
    2-methyl-cyclohexyl acetate 411.82
    tetrabutyl urea 241.48
    diisobutyl methanol 425.73
    2-phenylethanol 383.49
    styrene 251.62
    dioctyl adipate 266.97
    dimethyl sulfate 130.74
    ethyl butyrate 638.28
    methyl lactate 117.01
    butyl lactate 278.39
    diethyl carbonate 296.87
    propanediol butyl ether 326.64
    triethyl orthoformate 411.67
    p-tert-butyltoluene 248.53
    methyl 4-tert-butylbenzoate 265.53
    morpholine 1191.32
    tert-butylamine 673.84
    n-dodecanol 188.91
    dimethoxymethane 383.57
    ethylene carbonate 292.51
    cyrene 247.58
    2-ethoxyethyl acetate 426.66
    2-ethylhexyl acetate 819.75
    1,2,4-trichlorobenzene 358.04
    4-methylpyridine 694.67
    dibutyl ether 724.37
    2,6-dimethyl-4-heptanol 425.73
    DEF 492.22
    dimethyl isosorbide 571.18
    tetrachloroethylene 519.45
    eugenol 246.6
    triacetin 306.4
    span 80 383.73
    1,4-butanediol 108.44
    1,1-dichloroethane 761.8
    2-methyl-1-pentanol 435.13
    methyl formate 123.21
    2-methyl-1-butanol 570.11
    n-decane 149.97
    butyronitrile 717.92
    3,7-dimethyl-1-octanol 415.87
    1-chlorooctane 355.09
    1-chlorotetradecane 138.15
    n-nonane 176.18
    undecane 103.41
    tert-butylcyclohexane 170.56
    cyclooctane 220.48
    cyclopentanol 655.85
    tetrahydropyran 1827.31
    tert-amyl methyl ether 632.34
    2,5,8-trioxanonane 507.5
    1-hexene 871.44
    2-isopropoxyethanol 324.15
    2,2,2-trifluoroethanol 58.2
    methyl butyrate 426.1

    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