3-Methyl-2-sulfanylbutan-1-ol

Overview IFRA Request a quote

  • Identifiers

    CAS number
    116229-37-9

    Molecular formula
    C5H12OS

    SMILES
    CC(C)C(CO)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 79.6%
    Meaty 62.39%
    Onion 50.25%
    Savory 50.04%
    Roasted 46.77%
    Alliaceous 39.83%
    Grapefruit 38.73%
    Green 37.46%
    Vegetable 34.16%
    Garlic 30.59%

     

    Flavor
    Sulfurous 56.55%
    Onion 44.95%
    Meaty 34.37%
    Sulfury 29.02%
    Odorless 28.23%
    Fishy 25.9%
    Roasted 25.69%
    Mild 22.07%
    Glue 21.51%
    Bloody 21.42%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.44 (weak base)

    Molecular weight
    120.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    190°C

    Flash point

    • 73.02 ˚C est.

  • Synonyms

    • 116229-37-9
    • 2-Mercapto-3-methyl-1-butanol
    • 3-methyl-2-sulfanylbutan-1-ol
    • 1-Butanol, 2-mercapto-3-methyl-
    • Fema No. 4894
    • ZBQ3H05T3L
    • DTXSID80557966
    • RefChem:503723
    • DTXCID50508748
    • 993-548-3
    • 1-Butanol, 2-mercapto-3-methyl- (9CI)
    • xi-2-Mercapto-3-methyl-1-butanol
    • 2-mercapto-3-methylbutanol
    • UNII-ZBQ3H05T3L
    • 3-methyl-2-sulanylbutan-1-ol
    • SCHEMBL7518519
    • 3-methyl-2-sulfanyl-butan-1-ol
    • CHEBI:193954
    • QBYYSQQYPUMFOX-UHFFFAOYSA-N
    • AKOS015897508
    • EN300-1180014
    • A803577
    • 116229-37-9

  • Applications

    3-Methyl-2-sulfanylbutan-1-ol, CAS number: 116229-37-9, is a sulfur-containing alcohol that is primarily used as a fragrance and flavor intermediate, contributing sulfurous aroma notes and serving as a precursor for more complex sulfur-containing fragrance compounds; it is commonly evaluated for use in cosmetics and personal care as a scent ingredient; it may also be employed in household products such as air fresheners as a fragrance additive; in industrial manufacturing it functions as a chemical intermediate to prepare sulfur-containing building blocks and specialty chemicals; in polymers and plastics processing it can act as a sulfur-containing modifier or chain-transfer agent to tune polymer properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 91.45
    methanol 130.04
    isopropanol 47.54
    water 11.75
    ethyl acetate 19.49
    n-propanol 63.58
    acetone 21.83
    n-butanol 56.13
    acetonitrile 17.33
    DMF 25.61
    toluene 2.83
    isobutanol 39.69
    1,4-dioxane 84.79
    methyl acetate 26.13
    THF 104.02
    2-butanone 24.4
    n-pentanol 30.31
    sec-butanol 41.39
    n-hexane 1.81
    ethylene glycol 56.05
    NMP 79.43
    cyclohexane 3.59
    DMSO 81.49
    n-butyl acetate 35.82
    n-octanol 28.01
    chloroform 31.93
    n-propyl acetate 18.59
    acetic acid 167.43
    dichloromethane 19.73
    cyclohexanone 56.23
    propylene glycol 55.05
    isopropyl acetate 13.06
    DMAc 30.06
    2-ethoxyethanol 63.78
    isopentanol 37.1
    n-heptane 4.36
    ethyl formate 21.49
    1,2-dichloroethane 13.28
    n-hexanol 63.58
    2-methoxyethanol 112.52
    isobutyl acetate 14.16
    tetrachloromethane 14.64
    n-pentyl acetate 25.0
    transcutol 189.7
    n-heptanol 38.03
    ethylbenzene 2.94
    MIBK 13.81
    2-propoxyethanol 96.36
    tert-butanol 61.32
    MTBE 19.46
    2-butoxyethanol 66.29
    propionic acid 71.04
    o-xylene 5.08
    formic acid 116.15
    diethyl ether 14.68
    m-xylene 4.23
    p-xylene 5.15
    chlorobenzene 10.01
    dimethyl carbonate 5.19
    n-octane 1.84
    formamide 87.92
    cyclopentanone 66.79
    2-pentanone 16.84
    anisole 12.44
    cyclopentyl methyl ether 30.28
    gamma-butyrolactone 87.26
    1-methoxy-2-propanol 62.28
    pyridine 27.79
    3-pentanone 12.35
    furfural 80.45
    n-dodecane 1.58
    diethylene glycol 106.27
    diisopropyl ether 5.8
    tert-amyl alcohol 50.49
    acetylacetone 22.98
    n-hexadecane 1.66
    acetophenone 17.72
    methyl propionate 13.97
    isopentyl acetate 30.86
    trichloroethylene 36.56
    n-nonanol 25.66
    cyclohexanol 44.53
    benzyl alcohol 18.98
    2-ethylhexanol 35.03
    isooctanol 29.77
    dipropyl ether 18.64
    1,2-dichlorobenzene 13.67
    ethyl lactate 18.8
    propylene carbonate 43.43
    n-methylformamide 35.06
    2-pentanol 25.92
    n-pentane 2.02
    1-propoxy-2-propanol 70.65
    1-methoxy-2-propyl acetate 37.63
    2-(2-methoxypropoxy) propanol 61.06
    mesitylene 4.12
    ε-caprolactone 57.18
    p-cymene 9.05
    epichlorohydrin 52.03
    1,1,1-trichloroethane 19.62
    2-aminoethanol 82.83
    morpholine-4-carbaldehyde 78.36
    sulfolane 121.92
    2,2,4-trimethylpentane 2.29
    2-methyltetrahydrofuran 69.73
    n-hexyl acetate 32.47
    isooctane 1.77
    2-(2-butoxyethoxy)ethanol 81.24
    sec-butyl acetate 13.08
    tert-butyl acetate 21.46
    decalin 2.23
    glycerin 93.62
    diglyme 110.13
    acrylic acid 67.75
    isopropyl myristate 14.42
    n-butyric acid 63.98
    acetyl acetate 16.48
    di(2-ethylhexyl) phthalate 21.67
    ethyl propionate 11.96
    nitromethane 85.61
    1,2-diethoxyethane 35.21
    benzonitrile 17.85
    trioctyl phosphate 18.0
    1-bromopropane 6.96
    gamma-valerolactone 95.24
    n-decanol 18.94
    triethyl phosphate 17.72
    4-methyl-2-pentanol 18.13
    propionitrile 14.33
    vinylene carbonate 34.03
    1,1,2-trichlorotrifluoroethane 84.57
    DMS 20.17
    cumene 4.52
    2-octanol 21.19
    2-hexanone 18.86
    octyl acetate 19.88
    limonene 14.86
    1,2-dimethoxyethane 50.12
    ethyl orthosilicate 17.31
    tributyl phosphate 18.78
    diacetone alcohol 47.36
    N,N-dimethylaniline 10.78
    acrylonitrile 18.86
    aniline 16.57
    1,3-propanediol 102.29
    bromobenzene 6.61
    dibromomethane 14.0
    1,1,2,2-tetrachloroethane 34.36
    2-methyl-cyclohexyl acetate 31.0
    tetrabutyl urea 21.95
    diisobutyl methanol 19.07
    2-phenylethanol 35.12
    styrene 2.95
    dioctyl adipate 24.56
    dimethyl sulfate 14.41
    ethyl butyrate 23.62
    methyl lactate 21.21
    butyl lactate 32.82
    diethyl carbonate 15.33
    propanediol butyl ether 59.98
    triethyl orthoformate 22.3
    p-tert-butyltoluene 9.57
    methyl 4-tert-butylbenzoate 35.45
    morpholine 91.09
    tert-butylamine 30.12
    n-dodecanol 14.37
    dimethoxymethane 16.12
    ethylene carbonate 27.44
    cyrene 55.1
    2-ethoxyethyl acetate 32.76
    2-ethylhexyl acetate 24.97
    1,2,4-trichlorobenzene 19.61
    4-methylpyridine 17.26
    dibutyl ether 14.28
    2,6-dimethyl-4-heptanol 19.07
    DEF 19.63
    dimethyl isosorbide 86.61
    tetrachloroethylene 37.99
    eugenol 43.42
    triacetin 36.99
    span 80 66.62
    1,4-butanediol 39.74
    1,1-dichloroethane 11.37
    2-methyl-1-pentanol 26.12
    methyl formate 22.88
    2-methyl-1-butanol 36.97
    n-decane 2.4
    butyronitrile 15.88
    3,7-dimethyl-1-octanol 25.67
    1-chlorooctane 9.67
    1-chlorotetradecane 4.37
    n-nonane 2.21
    undecane 1.9
    tert-butylcyclohexane 2.64
    cyclooctane 1.42
    cyclopentanol 63.19
    tetrahydropyran 49.87
    tert-amyl methyl ether 17.33
    2,5,8-trioxanonane 89.73
    1-hexene 4.87
    2-isopropoxyethanol 42.75
    2,2,2-trifluoroethanol 66.6
    methyl butyrate 17.9

    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