1-(Methylthio)-3-methyl-2-butene

Overview IFRA Request a quote

  • Identifiers

    CAS number
    5897-45-0

    Molecular formula
    C6H12S

    SMILES
    CC(=CCSC)C

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 80.49%
    Onion 67.66%
    Meaty 58.51%
    Garlic 57.67%
    Alliaceous 53.22%
    Vegetable 51.83%
    Savory 47.47%
    Green 44.01%
    Roasted 41.46%
    Cooked 37.76%

     

    Flavor
    Sulfurous 55.28%
    Green 54.35%
    Onion 50.46%
    Garlic 35.2%
    Spicy 34.36%
    Meaty 34.09%
    Vegetable 33.43%
    Earthy 29.99%
    Sulfury 28.7%
    Citrus 28.02%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.07 (weak base)

    Molecular weight
    116.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    151°C

    Flash point

    • 24.96 ˚C est.

  • Synonyms

    • 5897-45-0
    • 1-(Methylthio)-3-methyl-2-butene
    • DTXSID701020131
    • RefChem:1054710
    • DTXCID901477972
    • Methyl Prenyl Sulfide
    • 3-METHYL-1-(METHYLSULFANYL)BUT-2-ENE
    • SCHEMBL87750
    • SCHEMBL1017648
    • 3-methyl-1-methylthiobut-2-ene
    • NS00121060
    • 5897-45-0

  • Applications

    1-(Methylthio)-3-methyl-2-butene (CAS 5897-45-0) is used as a chemical intermediate in organic synthesis, with practical applications in fragrance chemistry as an odorant and fragrance ingredient, in cosmetics and personal care as a sulfur-containing building block, and in household products as a fragrance-related additive; it also serves as a precursor or feedstock in industrial manufacturing for sulfur-containing monomers and additives used in polymers and coatings, and may be evaluated for use in specialty adhesive formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 217.85
    methanol 130.06
    isopropanol 291.1
    water 0.29
    ethyl acetate 365.65
    n-propanol 276.4
    acetone 530.07
    n-butanol 354.71
    acetonitrile 234.42
    DMF 416.84
    toluene 501.55
    isobutanol 282.25
    1,4-dioxane 631.44
    methyl acetate 348.1
    THF 1203.89
    2-butanone 519.03
    n-pentanol 254.14
    sec-butanol 379.17
    n-hexane 470.3
    ethylene glycol 57.75
    NMP 560.27
    cyclohexane 704.95
    DMSO 374.67
    n-butyl acetate 576.59
    n-octanol 407.8
    chloroform 1094.92
    n-propyl acetate 269.6
    acetic acid 168.56
    dichloromethane 647.41
    cyclohexanone 884.04
    propylene glycol 135.48
    isopropyl acetate 313.07
    DMAc 421.7
    2-ethoxyethanol 216.21
    isopentanol 345.29
    n-heptane 788.86
    ethyl formate 158.58
    1,2-dichloroethane 446.1
    n-hexanol 692.17
    2-methoxyethanol 294.79
    isobutyl acetate 247.28
    tetrachloromethane 362.54
    n-pentyl acetate 327.3
    transcutol 722.2
    n-heptanol 356.21
    ethylbenzene 302.47
    MIBK 367.6
    2-propoxyethanol 553.69
    tert-butanol 513.96
    MTBE 615.0
    2-butoxyethanol 338.4
    propionic acid 230.32
    o-xylene 384.97
    formic acid 26.09
    diethyl ether 523.85
    m-xylene 406.67
    p-xylene 366.23
    chlorobenzene 432.0
    dimethyl carbonate 137.67
    n-octane 240.34
    formamide 36.87
    cyclopentanone 951.36
    2-pentanone 490.05
    anisole 364.98
    cyclopentyl methyl ether 811.32
    gamma-butyrolactone 652.37
    1-methoxy-2-propanol 367.9
    pyridine 499.97
    3-pentanone 425.89
    furfural 476.24
    n-dodecane 149.09
    diethylene glycol 253.42
    diisopropyl ether 315.64
    tert-amyl alcohol 498.06
    acetylacetone 437.91
    n-hexadecane 168.7
    acetophenone 316.06
    methyl propionate 314.12
    isopentyl acetate 544.17
    trichloroethylene 803.08
    n-nonanol 366.87
    cyclohexanol 576.78
    benzyl alcohol 225.31
    2-ethylhexanol 623.25
    isooctanol 310.95
    dipropyl ether 823.1
    1,2-dichlorobenzene 396.12
    ethyl lactate 162.14
    propylene carbonate 416.93
    n-methylformamide 132.79
    2-pentanol 378.84
    n-pentane 385.68
    1-propoxy-2-propanol 647.88
    1-methoxy-2-propyl acetate 466.09
    2-(2-methoxypropoxy) propanol 345.63
    mesitylene 315.2
    ε-caprolactone 581.97
    p-cymene 369.79
    epichlorohydrin 584.68
    1,1,1-trichloroethane 781.75
    2-aminoethanol 117.62
    morpholine-4-carbaldehyde 475.34
    sulfolane 799.28
    2,2,4-trimethylpentane 196.83
    2-methyltetrahydrofuran 980.75
    n-hexyl acetate 523.79
    isooctane 179.33
    2-(2-butoxyethoxy)ethanol 443.0
    sec-butyl acetate 244.02
    tert-butyl acetate 431.01
    decalin 299.09
    glycerin 151.91
    diglyme 681.74
    acrylic acid 168.11
    isopropyl myristate 300.3
    n-butyric acid 354.04
    acetyl acetate 247.18
    di(2-ethylhexyl) phthalate 207.53
    ethyl propionate 261.88
    nitromethane 238.93
    1,2-diethoxyethane 463.05
    benzonitrile 311.19
    trioctyl phosphate 190.19
    1-bromopropane 567.36
    gamma-valerolactone 662.88
    n-decanol 295.33
    triethyl phosphate 220.26
    4-methyl-2-pentanol 267.75
    propionitrile 307.12
    vinylene carbonate 306.18
    1,1,2-trichlorotrifluoroethane 436.23
    DMS 257.75
    cumene 241.36
    2-octanol 296.28
    2-hexanone 381.33
    octyl acetate 337.32
    limonene 652.61
    1,2-dimethoxyethane 429.28
    ethyl orthosilicate 241.32
    tributyl phosphate 202.74
    diacetone alcohol 428.56
    N,N-dimethylaniline 298.1
    acrylonitrile 257.5
    aniline 345.15
    1,3-propanediol 157.57
    bromobenzene 530.96
    dibromomethane 638.54
    1,1,2,2-tetrachloroethane 798.95
    2-methyl-cyclohexyl acetate 437.4
    tetrabutyl urea 262.2
    diisobutyl methanol 395.06
    2-phenylethanol 346.75
    styrene 335.05
    dioctyl adipate 326.82
    dimethyl sulfate 195.11
    ethyl butyrate 424.55
    methyl lactate 178.84
    butyl lactate 263.17
    diethyl carbonate 267.21
    propanediol butyl ether 333.0
    triethyl orthoformate 354.49
    p-tert-butyltoluene 379.28
    methyl 4-tert-butylbenzoate 373.05
    morpholine 631.03
    tert-butylamine 453.18
    n-dodecanol 249.29
    dimethoxymethane 318.44
    ethylene carbonate 276.16
    cyrene 300.15
    2-ethoxyethyl acetate 308.45
    2-ethylhexyl acetate 507.02
    1,2,4-trichlorobenzene 475.16
    4-methylpyridine 536.96
    dibutyl ether 589.21
    2,6-dimethyl-4-heptanol 395.06
    DEF 403.54
    dimethyl isosorbide 551.37
    tetrachloroethylene 522.96
    eugenol 320.53
    triacetin 373.7
    span 80 441.91
    1,4-butanediol 86.07
    1,1-dichloroethane 614.92
    2-methyl-1-pentanol 268.69
    methyl formate 120.44
    2-methyl-1-butanol 339.46
    n-decane 252.81
    butyronitrile 349.56
    3,7-dimethyl-1-octanol 427.76
    1-chlorooctane 446.69
    1-chlorotetradecane 215.67
    n-nonane 288.78
    undecane 183.96
    tert-butylcyclohexane 277.27
    cyclooctane 404.54
    cyclopentanol 531.3
    tetrahydropyran 944.19
    tert-amyl methyl ether 538.74
    2,5,8-trioxanonane 501.66
    1-hexene 575.54
    2-isopropoxyethanol 232.06
    2,2,2-trifluoroethanol 69.52
    methyl butyrate 311.96

    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