3-Mercaptohexanol

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  • Identifiers

    CAS number
    51755-83-0

    Molecular formula
    C6H14OS

    SMILES
    CCCC(CCO)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 78.16%
    Fruity 75.44%
    Grapefruit 67.65%
    Tropical 64.0%
    Meaty 58.21%
    Black currant 57.01%
    Onion 50.45%
    Herbal 49.68%
    Roasted 47.19%
    Savory 46.44%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.06 (weak base)

    Molecular weight
    134.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 198.00 °C. @ 760.00 mm Hg

    Flash point est.
    83.73 ˚C

    Solubility expt.

    • insoluble in water; soluble in ethanol and heptane

  • Synonyms

    • 3-mercapto-1-hexanol
    • 51755-83-0
    • 3-mercaptohexan-1-ol
    • 3-Mercaptohexanol
    • 3-sulfanylhexan-1-ol
    • 1-Hexanol, 3-mercapto-
    • 3-Thiohexan-1-ol
    • 3-Sulphanylhexan-1-ol
    • UNII-U3TIX8Z92N
    • U3TIX8Z92N
    • 3-Sulfanyl-1-hexanol
    • 3-Mercapto hexan-1-ol
    • FEMA NO. 3850
    • CHEBI:77690
    • FEMA 3850
    • 3-MERCAPTOHEXANOL [FHFI]
    • DTXSID70866216
    • 3-MERCAPTOHEXANOL, (+/-)-
    • FEMA NO. 3851, MERCAPTOHEXANOL-
    • 3-Mercapto-1-hexanol; 3-Mercaptohexanol; 3-Sulfanylhexan-1-ol
    • MFCD00792515
    • P-3MH cpd
    • 3-Sulphanyl-1-hexanol
    • 3-mercapto-hexan-1-ol
    • 3-Sulfanyl-1-hexanol #
    • SCHEMBL113617
    • DTXCID80814526
    • 3-Mercapto-1-hexanol, AldrichCPR
    • LMFA05000539
    • AKOS005145549
    • FM35711
    • AS-57339
    • DB-052018
    • M2168
    • NS00125559
    • D84193
    • EN300-6932665
    • Q27147277
    • 440-730-0
    • 610-721-8
    • 922-990-1

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1692.98
    methanol 1605.81
    isopropanol 1266.93
    water 3.22
    ethyl acetate 332.22
    n-propanol 1084.53
    acetone 971.18
    n-butanol 1023.53
    acetonitrile 416.55
    DMF 844.78
    toluene 72.87
    isobutanol 682.21
    1,4-dioxane 995.11
    methyl acetate 324.22
    THF 1889.58
    2-butanone 477.72
    n-pentanol 480.71
    sec-butanol 684.2
    n-hexane 28.1
    ethylene glycol 401.13
    NMP 595.22
    cyclohexane 71.47
    DMSO 1652.41
    n-butyl acetate 421.25
    n-octanol 204.37
    chloroform 580.38
    n-propyl acetate 234.64
    acetic acid 805.31
    dichloromethane 554.1
    cyclohexanone 854.07
    propylene glycol 486.17
    isopropyl acetate 191.36
    DMAc 289.34
    2-ethoxyethanol 490.79
    isopentanol 611.4
    n-heptane 60.57
    ethyl formate 300.22
    1,2-dichloroethane 337.79
    n-hexanol 700.84
    2-methoxyethanol 1131.87
    isobutyl acetate 154.33
    tetrachloromethane 121.45
    n-pentyl acetate 192.13
    transcutol 1048.39
    n-heptanol 238.38
    ethylbenzene 38.85
    MIBK 214.46
    2-propoxyethanol 763.08
    tert-butanol 1021.6
    MTBE 378.09
    2-butoxyethanol 346.92
    propionic acid 516.13
    o-xylene 59.28
    formic acid 262.84
    diethyl ether 396.14
    m-xylene 67.96
    p-xylene 55.2
    chlorobenzene 149.05
    dimethyl carbonate 74.25
    n-octane 16.75
    formamide 286.06
    cyclopentanone 978.47
    2-pentanone 439.63
    anisole 125.06
    cyclopentyl methyl ether 467.14
    gamma-butyrolactone 873.56
    1-methoxy-2-propanol 743.65
    pyridine 414.25
    3-pentanone 214.61
    furfural 589.02
    n-dodecane 13.64
    diethylene glycol 616.29
    diisopropyl ether 89.4
    tert-amyl alcohol 520.78
    acetylacetone 372.29
    n-hexadecane 15.29
    acetophenone 129.86
    methyl propionate 227.47
    isopentyl acetate 312.74
    trichloroethylene 580.04
    n-nonanol 166.44
    cyclohexanol 604.89
    benzyl alcohol 160.43
    2-ethylhexanol 289.65
    isooctanol 165.27
    dipropyl ether 296.33
    1,2-dichlorobenzene 131.88
    ethyl lactate 117.07
    propylene carbonate 375.04
    n-methylformamide 478.46
    2-pentanol 471.04
    n-pentane 40.97
    1-propoxy-2-propanol 563.29
    1-methoxy-2-propyl acetate 291.54
    2-(2-methoxypropoxy) propanol 244.78
    mesitylene 48.58
    ε-caprolactone 519.93
    p-cymene 66.83
    epichlorohydrin 729.59
    1,1,1-trichloroethane 299.18
    2-aminoethanol 661.02
    morpholine-4-carbaldehyde 639.26
    sulfolane 976.91
    2,2,4-trimethylpentane 20.01
    2-methyltetrahydrofuran 991.58
    n-hexyl acetate 248.06
    isooctane 20.06
    2-(2-butoxyethoxy)ethanol 389.03
    sec-butyl acetate 121.96
    tert-butyl acetate 213.14
    decalin 21.89
    glycerin 503.58
    diglyme 616.0
    acrylic acid 381.81
    isopropyl myristate 101.93
    n-butyric acid 727.79
    acetyl acetate 173.02
    di(2-ethylhexyl) phthalate 107.97
    ethyl propionate 138.25
    nitromethane 757.84
    1,2-diethoxyethane 329.44
    benzonitrile 206.03
    trioctyl phosphate 101.95
    1-bromopropane 250.91
    gamma-valerolactone 1000.58
    n-decanol 123.16
    triethyl phosphate 85.11
    4-methyl-2-pentanol 201.44
    propionitrile 344.32
    vinylene carbonate 306.64
    1,1,2-trichlorotrifluoroethane 467.75
    DMS 136.82
    cumene 38.23
    2-octanol 145.8
    2-hexanone 281.37
    octyl acetate 133.13
    limonene 131.26
    1,2-dimethoxyethane 649.41
    ethyl orthosilicate 87.89
    tributyl phosphate 109.63
    diacetone alcohol 342.48
    N,N-dimethylaniline 81.51
    acrylonitrile 348.45
    aniline 184.22
    1,3-propanediol 852.02
    bromobenzene 116.59
    dibromomethane 385.46
    1,1,2,2-tetrachloroethane 415.93
    2-methyl-cyclohexyl acetate 177.19
    tetrabutyl urea 141.34
    diisobutyl methanol 150.19
    2-phenylethanol 217.24
    styrene 52.05
    dioctyl adipate 145.37
    dimethyl sulfate 138.57
    ethyl butyrate 218.89
    methyl lactate 162.21
    butyl lactate 183.71
    diethyl carbonate 116.93
    propanediol butyl ether 364.92
    triethyl orthoformate 156.28
    p-tert-butyltoluene 66.74
    methyl 4-tert-butylbenzoate 161.92
    morpholine 1213.77
    tert-butylamine 546.47
    n-dodecanol 94.5
    dimethoxymethane 420.66
    ethylene carbonate 267.85
    cyrene 225.93
    2-ethoxyethyl acetate 217.14
    2-ethylhexyl acetate 221.86
    1,2,4-trichlorobenzene 159.02
    4-methylpyridine 325.49
    dibutyl ether 160.82
    2,6-dimethyl-4-heptanol 150.19
    DEF 335.21
    dimethyl isosorbide 384.95
    tetrachloroethylene 304.74
    eugenol 186.68
    triacetin 184.56
    span 80 292.8
    1,4-butanediol 295.13
    1,1-dichloroethane 372.74
    2-methyl-1-pentanol 282.98
    methyl formate 305.21
    2-methyl-1-butanol 505.68
    n-decane 23.03
    butyronitrile 480.57
    3,7-dimethyl-1-octanol 181.23
    1-chlorooctane 91.06
    1-chlorotetradecane 36.65
    n-nonane 22.73
    undecane 17.15
    tert-butylcyclohexane 23.26
    cyclooctane 19.9
    cyclopentanol 832.15
    tetrahydropyran 1059.43
    tert-amyl methyl ether 203.01
    2,5,8-trioxanonane 422.44
    1-hexene 107.57
    2-isopropoxyethanol 304.41
    2,2,2-trifluoroethanol 182.68
    methyl butyrate 222.48

    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