1-Hexanol, 3-mercapto-3-methyl-, (3S)-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    307964-33-6

    Molecular formula
    C7H16OS

    SMILES
    CCC[C@@](C)(CCO)S

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 67.85%
    Grapefruit 66.8%
    Citrus 53.94%
    Meaty 51.21%
    Black currant 46.86%
    Tropical 46.01%
    Onion 42.37%
    Fruity 36.73%
    Floral 36.07%
    Roasted 36.06%

     

    Flavor
    Sulfurous 63.36%
    Meaty 39.82%
    Sulfury 39.48%
    Vegetable 37.61%
    Tropical 37.3%
    Onion 36.34%
    Sweet 35.69%
    Spicy 33.29%
    Green 32.83%
    Roasted 32.26%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.59 (weak base)

    Molecular weight
    148.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    222°C

    Flash point

    • 87.36 ˚C est.

  • Synonyms

    • 1-Hexanol, 3-mercapto-3-methyl-, (3S)-
    • 307964-33-6
    • DTXSID60436604
    • RefChem:230718
    • DTXCID40387428
    • (3S)-3-METHYL-3-SULFANYLHEXAN-1-OL
    • SCHEMBL3193254
    • (s)-3-methyl-3-sulfanylhexan-1-ol
    • (s)-3-mercapto-3-methyl-hexan-1-ol
    • FM167894
    • 307964-33-6

  • Applications

    1-Hexanol, 3-mercapto-3-methyl-, (3S)- (CAS 307964-33-6) is a chiral thiol-containing alcohol used primarily as an odor-active ingredient and intermediate in fragrance and flavor chemistry; it serves as a building block for sulfur-containing fragrance derivatives and related chiral compounds. The compound may be employed in cosmetics and personal care formulations as a fragrance component, and in household products to impart distinctive sulfur-like notes. In industrial manufacturing it functions as a chemical intermediate or starting material for the synthesis of specialty chemicals, including derivatives for polymers/plastics or coatings. It may also be evaluated for formulation work in research fragrance libraries to support product development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1012.59
    methanol 931.19
    isopropanol 844.34
    water 7.96
    ethyl acetate 257.85
    n-propanol 783.75
    acetone 436.27
    n-butanol 680.1
    acetonitrile 263.77
    DMF 428.19
    toluene 62.37
    isobutanol 508.24
    1,4-dioxane 864.68
    methyl acetate 248.69
    THF 1314.45
    2-butanone 307.63
    n-pentanol 315.38
    sec-butanol 545.24
    n-hexane 20.58
    ethylene glycol 310.22
    NMP 410.48
    cyclohexane 49.55
    DMSO 566.93
    n-butyl acetate 302.83
    n-octanol 223.51
    chloroform 354.32
    n-propyl acetate 158.83
    acetic acid 557.38
    dichloromethane 268.68
    cyclohexanone 534.5
    propylene glycol 446.88
    isopropyl acetate 163.98
    DMAc 218.41
    2-ethoxyethanol 389.54
    isopentanol 420.07
    n-heptane 54.21
    ethyl formate 196.58
    1,2-dichloroethane 164.1
    n-hexanol 622.34
    2-methoxyethanol 866.63
    isobutyl acetate 123.8
    tetrachloromethane 86.87
    n-pentyl acetate 151.79
    transcutol 819.46
    n-heptanol 244.81
    ethylbenzene 34.61
    MIBK 171.66
    2-propoxyethanol 690.67
    tert-butanol 778.2
    MTBE 339.98
    2-butoxyethanol 336.74
    propionic acid 384.74
    o-xylene 56.34
    formic acid 234.18
    diethyl ether 289.09
    m-xylene 66.93
    p-xylene 49.73
    chlorobenzene 99.54
    dimethyl carbonate 67.21
    n-octane 15.61
    formamide 187.23
    cyclopentanone 582.58
    2-pentanone 284.67
    anisole 113.51
    cyclopentyl methyl ether 372.86
    gamma-butyrolactone 588.48
    1-methoxy-2-propanol 599.54
    pyridine 227.44
    3-pentanone 164.02
    furfural 398.74
    n-dodecane 13.54
    diethylene glycol 552.8
    diisopropyl ether 85.77
    tert-amyl alcohol 474.26
    acetylacetone 251.86
    n-hexadecane 14.79
    acetophenone 104.65
    methyl propionate 187.95
    isopentyl acetate 255.5
    trichloroethylene 315.3
    n-nonanol 180.49
    cyclohexanol 478.6
    benzyl alcohol 125.71
    2-ethylhexanol 283.84
    isooctanol 170.76
    dipropyl ether 241.51
    1,2-dichlorobenzene 97.25
    ethyl lactate 109.32
    propylene carbonate 299.11
    n-methylformamide 274.0
    2-pentanol 374.17
    n-pentane 31.81
    1-propoxy-2-propanol 502.15
    1-methoxy-2-propyl acetate 272.17
    2-(2-methoxypropoxy) propanol 249.52
    mesitylene 51.57
    ε-caprolactone 407.25
    p-cymene 65.65
    epichlorohydrin 485.96
    1,1,1-trichloroethane 187.96
    2-aminoethanol 547.12
    morpholine-4-carbaldehyde 523.32
    sulfolane 599.65
    2,2,4-trimethylpentane 20.9
    2-methyltetrahydrofuran 744.13
    n-hexyl acetate 244.39
    isooctane 21.53
    2-(2-butoxyethoxy)ethanol 370.67
    sec-butyl acetate 105.72
    tert-butyl acetate 217.37
    decalin 18.64
    glycerin 524.33
    diglyme 508.8
    acrylic acid 295.47
    isopropyl myristate 95.89
    n-butyric acid 505.8
    acetyl acetate 150.33
    di(2-ethylhexyl) phthalate 105.67
    ethyl propionate 121.06
    nitromethane 459.23
    1,2-diethoxyethane 241.15
    benzonitrile 142.14
    trioctyl phosphate 97.96
    1-bromopropane 133.99
    gamma-valerolactone 710.53
    n-decanol 131.46
    triethyl phosphate 81.73
    4-methyl-2-pentanol 178.0
    propionitrile 241.37
    vinylene carbonate 234.57
    1,1,2-trichlorotrifluoroethane 372.88
    DMS 126.07
    cumene 36.22
    2-octanol 151.68
    2-hexanone 181.49
    octyl acetate 129.67
    limonene 123.07
    1,2-dimethoxyethane 451.12
    ethyl orthosilicate 85.09
    tributyl phosphate 101.35
    diacetone alcohol 338.61
    N,N-dimethylaniline 78.36
    acrylonitrile 213.63
    aniline 145.2
    1,3-propanediol 680.86
    bromobenzene 78.62
    dibromomethane 190.47
    1,1,2,2-tetrachloroethane 253.34
    2-methyl-cyclohexyl acetate 169.02
    tetrabutyl urea 125.14
    diisobutyl methanol 144.01
    2-phenylethanol 201.22
    styrene 38.74
    dioctyl adipate 133.19
    dimethyl sulfate 113.24
    ethyl butyrate 172.15
    methyl lactate 157.25
    butyl lactate 169.22
    diethyl carbonate 95.6
    propanediol butyl ether 363.03
    triethyl orthoformate 130.56
    p-tert-butyltoluene 71.82
    methyl 4-tert-butylbenzoate 160.86
    morpholine 901.11
    tert-butylamine 429.93
    n-dodecanol 99.18
    dimethoxymethane 313.48
    ethylene carbonate 208.36
    cyrene 219.99
    2-ethoxyethyl acetate 181.25
    2-ethylhexyl acetate 192.38
    1,2,4-trichlorobenzene 131.03
    4-methylpyridine 216.16
    dibutyl ether 130.6
    2,6-dimethyl-4-heptanol 144.01
    DEF 226.79
    dimethyl isosorbide 362.87
    tetrachloroethylene 179.57
    eugenol 172.65
    triacetin 177.94
    span 80 290.32
    1,4-butanediol 236.51
    1,1-dichloroethane 205.74
    2-methyl-1-pentanol 204.39
    methyl formate 200.47
    2-methyl-1-butanol 380.64
    n-decane 23.41
    butyronitrile 289.19
    3,7-dimethyl-1-octanol 188.79
    1-chlorooctane 87.68
    1-chlorotetradecane 33.84
    n-nonane 22.71
    undecane 17.21
    tert-butylcyclohexane 22.38
    cyclooctane 17.49
    cyclopentanol 567.72
    tetrahydropyran 706.52
    tert-amyl methyl ether 209.73
    2,5,8-trioxanonane 379.19
    1-hexene 69.25
    2-isopropoxyethanol 271.71
    2,2,2-trifluoroethanol 166.07
    methyl butyrate 164.72

    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