1-Hexanol, 3-(methylthio)-, (S)-

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  • Identifiers

    CAS number
    90180-91-9

    Molecular formula
    C7H16OS

    SMILES
    CCC[C@@H](CCO)SC

  • Odor profile

    Fragrance
    Green 78.89%
    Sulfurous 76.4%
    Vegetable 65.95%
    Tropical 61.88%
    Fruity 60.27%
    Herbal 49.95%
    Onion 48.7%
    Meaty 46.32%
    Alliaceous 44.58%
    Savory 44.28%

     

    Flavor
    Green 70.07%
    Sulfurous 65.02%
    Onion 46.8%
    Vegetable 46.54%
    Tropical 40.77%
    Metallic 38.37%
    Sulfury 37.22%
    Garlic 32.93%
    Tomato 31.89%
    Earthy 30.78%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.95 (neutral)

    Molecular weight
    148.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    225°C

    Flash point

    • 94.13 ˚C est.

  • Synonyms

    • 1-Hexanol, 3-(methylthio)-, (S)-
    • 90180-91-9
    • DTXSID60426247
    • (3S)-3-(METHYLSULFANYL)HEXAN-1-OL
    • (3S)-3-methylsulfanylhexan-1-ol
    • (s)-3-methylthiohexanol
    • SCHEMBL20446686
    • (S)-3-(Methylthio)hexan-1-ol
    • DTXCID40377081

  • Applications

    1-Hexanol, 3-(methylthio)-, (S)- (CAS number: 90180-91-9) is primarily used as an organic synthesis intermediate and as a fragrance ingredient in the perfume and cosmetics industries, serving as a chiral building block for aroma compounds. It is also evaluated as a precursor or co-ingredient for routes to pharmaceutical and agrochemical actives, and may function as a specialty solvent or processing aid in selective industrial manufacturing. In addition, as a chiral compound, it can be used as a starting point in research and development for new synthetic routes, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4595.31
    methanol 3592.99
    isopropanol 3825.04
    water 0.9
    ethyl acetate 1429.22
    n-propanol 3660.06
    acetone 3297.38
    n-butanol 2971.21
    acetonitrile 1865.8
    DMF 2530.43
    toluene 532.56
    isobutanol 2371.78
    1,4-dioxane 3373.31
    methyl acetate 1259.12
    THF 5787.57
    2-butanone 1960.76
    n-pentanol 1323.01
    sec-butanol 2246.96
    n-hexane 109.57
    ethylene glycol 623.72
    NMP 1526.36
    cyclohexane 411.21
    DMSO 4793.58
    n-butyl acetate 1578.02
    n-octanol 523.55
    chloroform 2953.62
    n-propyl acetate 846.52
    acetic acid 1730.76
    dichloromethane 2884.08
    cyclohexanone 3493.13
    propylene glycol 941.64
    isopropyl acetate 705.38
    DMAc 821.85
    2-ethoxyethanol 1304.9
    isopentanol 1737.92
    n-heptane 232.0
    ethyl formate 1234.46
    1,2-dichloroethane 1868.15
    n-hexanol 1934.15
    2-methoxyethanol 3003.41
    isobutyl acetate 470.52
    tetrachloromethane 647.65
    n-pentyl acetate 636.13
    transcutol 2176.09
    n-heptanol 638.6
    ethylbenzene 195.36
    MIBK 715.45
    2-propoxyethanol 1975.77
    tert-butanol 3067.93
    MTBE 1461.59
    2-butoxyethanol 857.8
    propionic acid 1618.35
    o-xylene 279.85
    formic acid 395.15
    diethyl ether 1532.15
    m-xylene 339.16
    p-xylene 246.7
    chlorobenzene 824.53
    dimethyl carbonate 226.9
    n-octane 64.29
    formamide 613.94
    cyclopentanone 3636.75
    2-pentanone 1748.66
    anisole 443.7
    cyclopentyl methyl ether 1763.31
    gamma-butyrolactone 3071.78
    1-methoxy-2-propanol 1894.04
    pyridine 2141.54
    3-pentanone 877.67
    furfural 1863.69
    n-dodecane 40.5
    diethylene glycol 1217.42
    diisopropyl ether 341.51
    tert-amyl alcohol 1611.88
    acetylacetone 1216.33
    n-hexadecane 47.76
    acetophenone 401.89
    methyl propionate 928.36
    isopentyl acetate 1061.2
    trichloroethylene 2789.03
    n-nonanol 411.23
    cyclohexanol 2168.25
    benzyl alcohol 507.63
    2-ethylhexanol 865.29
    isooctanol 445.89
    dipropyl ether 1074.1
    1,2-dichlorobenzene 596.55
    ethyl lactate 284.66
    propylene carbonate 1298.0
    n-methylformamide 1639.25
    2-pentanol 1434.75
    n-pentane 172.25
    1-propoxy-2-propanol 1502.67
    1-methoxy-2-propyl acetate 902.46
    2-(2-methoxypropoxy) propanol 441.77
    mesitylene 211.25
    ε-caprolactone 2114.13
    p-cymene 249.61
    epichlorohydrin 2940.92
    1,1,1-trichloroethane 1654.66
    2-aminoethanol 1401.3
    morpholine-4-carbaldehyde 1758.98
    sulfolane 3092.72
    2,2,4-trimethylpentane 72.58
    2-methyltetrahydrofuran 3549.78
    n-hexyl acetate 733.68
    isooctane 66.74
    2-(2-butoxyethoxy)ethanol 747.3
    sec-butyl acetate 413.64
    tert-butyl acetate 696.04
    decalin 87.25
    glycerin 847.31
    diglyme 1520.45
    acrylic acid 995.2
    isopropyl myristate 259.85
    n-butyric acid 2487.95
    acetyl acetate 568.17
    di(2-ethylhexyl) phthalate 231.34
    ethyl propionate 514.09
    nitromethane 2314.81
    1,2-diethoxyethane 1073.49
    benzonitrile 902.45
    trioctyl phosphate 227.68
    1-bromopropane 1351.59
    gamma-valerolactone 3692.27
    n-decanol 286.31
    triethyl phosphate 225.04
    4-methyl-2-pentanol 546.89
    propionitrile 1666.58
    vinylene carbonate 1102.18
    1,1,2-trichlorotrifluoroethane 1448.93
    DMS 335.86
    cumene 130.49
    2-octanol 398.76
    2-hexanone 897.46
    octyl acetate 330.15
    limonene 518.41
    1,2-dimethoxyethane 1887.68
    ethyl orthosilicate 234.48
    tributyl phosphate 248.41
    diacetone alcohol 952.18
    N,N-dimethylaniline 238.23
    acrylonitrile 1602.41
    aniline 820.18
    1,3-propanediol 2131.35
    bromobenzene 798.65
    dibromomethane 2124.13
    1,1,2,2-tetrachloroethane 2005.38
    2-methyl-cyclohexyl acetate 477.48
    tetrabutyl urea 328.11
    diisobutyl methanol 436.99
    2-phenylethanol 621.06
    styrene 275.11
    dioctyl adipate 349.09
    dimethyl sulfate 368.39
    ethyl butyrate 820.86
    methyl lactate 399.1
    butyl lactate 467.36
    diethyl carbonate 383.19
    propanediol butyl ether 698.77
    triethyl orthoformate 480.06
    p-tert-butyltoluene 229.45
    methyl 4-tert-butylbenzoate 401.99
    morpholine 4206.08
    tert-butylamine 1687.64
    n-dodecanol 214.51
    dimethoxymethane 1280.16
    ethylene carbonate 1051.07
    cyrene 441.1
    2-ethoxyethyl acetate 682.25
    2-ethylhexyl acetate 761.32
    1,2,4-trichlorobenzene 682.27
    4-methylpyridine 1693.42
    dibutyl ether 596.49
    2,6-dimethyl-4-heptanol 436.99
    DEF 1241.86
    dimethyl isosorbide 851.1
    tetrachloroethylene 1353.94
    eugenol 400.0
    triacetin 427.89
    span 80 570.38
    1,4-butanediol 638.03
    1,1-dichloroethane 2114.96
    2-methyl-1-pentanol 773.01
    methyl formate 1038.78
    2-methyl-1-butanol 1558.12
    n-decane 78.1
    butyronitrile 2232.56
    3,7-dimethyl-1-octanol 460.1
    1-chlorooctane 314.64
    1-chlorotetradecane 106.81
    n-nonane 82.34
    undecane 53.87
    tert-butylcyclohexane 81.66
    cyclooctane 99.86
    cyclopentanol 2742.88
    tetrahydropyran 4429.68
    tert-amyl methyl ether 764.27
    2,5,8-trioxanonane 814.09
    1-hexene 434.85
    2-isopropoxyethanol 764.18
    2,2,2-trifluoroethanol 357.46
    methyl butyrate 840.3

    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