2-Buten-1-ol, 2-(methylthio)methyl-

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  • Identifiers

    CAS number
    100482-53-9

    Molecular formula
    C6H12OS

    SMILES
    C/C=C(/CO)\CSC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 66.5%
    Onion 58.58%
    Meaty 56.75%
    Vegetable 47.94%
    Garlic 42.82%
    Spicy 41.24%
    Savory 40.59%
    Potato 38.0%
    Cooked 37.66%
    Roasted 36.66%

     

    Flavor
    Onion 50.11%
    Sulfurous 48.75%
    Roasted 38.08%
    Vegetable 33.1%
    Garlic 32.63%
    Cooked 30.48%
    Burnt 29.61%
    Cabbage 29.24%
    Green 27.75%
    Mushroom 27.46%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.66 (neutral)

    Molecular weight
    132.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    221°C

    Flash point

    • 88.0 ˚C est.

  • Synonyms

    • 2-(Methylthio)methyl-2-butenol
    • 100482-53-9
    • 2-(Methylthio)methyl-2-buten-1-ol
    • SW9K69HV3B
    • 2-BUTEN-1-OL, 2-(METHYLTHIO)METHYL-
    • RefChem:197698
    • (Z)-2-(methylsulfanylmethyl)but-2-en-1-ol
    • 2-(methylsulfanylmethyl)but-2-en-1-ol
    • UNII-SW9K69HV3B
    • 100482-53-9

  • Applications

    For 2-Buten-1-ol, 2-(methylthio)methyl- (CAS 100482-53-9), the compound is primarily used as a synthetic building block in organic synthesis and as an intermediate for sulfur-containing specialty chemicals. It provides routes to fragrance and flavor derivatives, as well as pharmaceutical and agrochemical intermediates. The allylic alcohol and thioether functionalities enable it to act as a reactive monomer or functional additive in polymer and coating chemistries, including potential crosslinking or resin-modification roles in coatings and UV-curable systems. It can also serve as a fragrance-related precursor in perfumery and cosmetic formulations, subject to applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1374.94
    methanol 1381.4
    isopropanol 1008.05
    water 5.05
    ethyl acetate 384.04
    n-propanol 1021.76
    acetone 867.82
    n-butanol 798.88
    acetonitrile 598.63
    DMF 805.44
    toluene 196.58
    isobutanol 662.7
    1,4-dioxane 1227.7
    methyl acetate 438.58
    THF 1451.15
    2-butanone 575.58
    n-pentanol 448.64
    sec-butanol 664.14
    n-hexane 48.17
    ethylene glycol 344.4
    NMP 772.96
    cyclohexane 117.17
    DMSO 1434.36
    n-butyl acetate 454.79
    n-octanol 240.94
    chloroform 1132.24
    n-propyl acetate 311.33
    acetic acid 769.83
    dichloromethane 774.9
    cyclohexanone 953.12
    propylene glycol 372.66
    isopropyl acetate 217.26
    DMAc 358.81
    2-ethoxyethanol 560.13
    isopentanol 483.37
    n-heptane 75.01
    ethyl formate 359.23
    1,2-dichloroethane 542.33
    n-hexanol 571.15
    2-methoxyethanol 929.94
    isobutyl acetate 196.25
    tetrachloromethane 292.18
    n-pentyl acetate 256.17
    transcutol 1152.73
    n-heptanol 278.72
    ethylbenzene 93.98
    MIBK 248.73
    2-propoxyethanol 707.18
    tert-butanol 886.24
    MTBE 436.86
    2-butoxyethanol 420.53
    propionic acid 622.58
    o-xylene 130.44
    formic acid 310.38
    diethyl ether 437.17
    m-xylene 145.42
    p-xylene 120.4
    chlorobenzene 332.67
    dimethyl carbonate 101.53
    n-octane 28.27
    formamide 344.4
    cyclopentanone 1039.72
    2-pentanone 431.28
    anisole 229.92
    cyclopentyl methyl ether 518.57
    gamma-butyrolactone 1008.49
    1-methoxy-2-propanol 605.6
    pyridine 756.51
    3-pentanone 268.4
    furfural 759.24
    n-dodecane 21.02
    diethylene glycol 566.75
    diisopropyl ether 115.19
    tert-amyl alcohol 543.82
    acetylacetone 379.58
    n-hexadecane 23.67
    acetophenone 217.43
    methyl propionate 275.57
    isopentyl acetate 339.6
    trichloroethylene 1031.85
    n-nonanol 194.12
    cyclohexanol 636.87
    benzyl alcohol 250.72
    2-ethylhexanol 308.39
    isooctanol 220.93
    dipropyl ether 309.82
    1,2-dichlorobenzene 272.2
    ethyl lactate 153.16
    propylene carbonate 454.97
    n-methylformamide 558.17
    2-pentanol 437.07
    n-pentane 59.56
    1-propoxy-2-propanol 530.26
    1-methoxy-2-propyl acetate 302.52
    2-(2-methoxypropoxy) propanol 260.04
    mesitylene 100.61
    ε-caprolactone 637.57
    p-cymene 110.09
    epichlorohydrin 892.99
    1,1,1-trichloroethane 633.79
    2-aminoethanol 600.68
    morpholine-4-carbaldehyde 740.2
    sulfolane 1167.84
    2,2,4-trimethylpentane 33.5
    2-methyltetrahydrofuran 966.73
    n-hexyl acetate 300.86
    isooctane 32.74
    2-(2-butoxyethoxy)ethanol 422.58
    sec-butyl acetate 165.01
    tert-butyl acetate 261.02
    decalin 42.95
    glycerin 445.91
    diglyme 710.39
    acrylic acid 511.9
    isopropyl myristate 119.63
    n-butyric acid 731.93
    acetyl acetate 200.36
    di(2-ethylhexyl) phthalate 113.41
    ethyl propionate 187.06
    nitromethane 885.36
    1,2-diethoxyethane 406.46
    benzonitrile 371.72
    trioctyl phosphate 104.04
    1-bromopropane 366.03
    gamma-valerolactone 1057.53
    n-decanol 141.54
    triethyl phosphate 104.96
    4-methyl-2-pentanol 203.68
    propionitrile 509.59
    vinylene carbonate 406.8
    1,1,2-trichlorotrifluoroethane 684.3
    DMS 166.07
    cumene 80.85
    2-octanol 186.07
    2-hexanone 336.97
    octyl acetate 156.1
    limonene 187.5
    1,2-dimethoxyethane 726.36
    ethyl orthosilicate 112.32
    tributyl phosphate 110.43
    diacetone alcohol 365.65
    N,N-dimethylaniline 153.34
    acrylonitrile 564.83
    aniline 331.56
    1,3-propanediol 725.72
    bromobenzene 295.53
    dibromomethane 601.51
    1,1,2,2-tetrachloroethane 816.19
    2-methyl-cyclohexyl acetate 207.9
    tetrabutyl urea 147.57
    diisobutyl methanol 165.96
    2-phenylethanol 283.28
    styrene 126.93
    dioctyl adipate 157.55
    dimethyl sulfate 189.22
    ethyl butyrate 260.85
    methyl lactate 189.42
    butyl lactate 214.81
    diethyl carbonate 142.35
    propanediol butyl ether 371.9
    triethyl orthoformate 179.96
    p-tert-butyltoluene 108.61
    methyl 4-tert-butylbenzoate 234.25
    morpholine 1248.92
    tert-butylamine 505.18
    n-dodecanol 110.74
    dimethoxymethane 414.87
    ethylene carbonate 357.46
    cyrene 269.72
    2-ethoxyethyl acetate 278.12
    2-ethylhexyl acetate 248.97
    1,2,4-trichlorobenzene 310.15
    4-methylpyridine 573.08
    dibutyl ether 210.95
    2,6-dimethyl-4-heptanol 165.96
    DEF 381.69
    dimethyl isosorbide 410.08
    tetrachloroethylene 662.83
    eugenol 254.59
    triacetin 218.06
    span 80 300.12
    1,4-butanediol 300.91
    1,1-dichloroethane 657.51
    2-methyl-1-pentanol 298.13
    methyl formate 395.29
    2-methyl-1-butanol 461.74
    n-decane 36.67
    butyronitrile 541.18
    3,7-dimethyl-1-octanol 191.23
    1-chlorooctane 147.15
    1-chlorotetradecane 54.0
    n-nonane 37.21
    undecane 26.53
    tert-butylcyclohexane 45.7
    cyclooctane 35.43
    cyclopentanol 748.37
    tetrahydropyran 1148.22
    tert-amyl methyl ether 260.47
    2,5,8-trioxanonane 458.98
    1-hexene 169.69
    2-isopropoxyethanol 364.43
    2,2,2-trifluoroethanol 248.12
    methyl butyrate 297.01

    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