Methyl 3-methyl-1-butenyl disulfide

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  • Identifiers

    CAS number
    233666-09-6

    Molecular formula
    C6H12S2

    SMILES
    CC(C)/C=C/SSC

    Safety labels

  • Odor profile

    Fragrance
    Onion 78.32%
    Sulfurous 68.91%
    Garlic 66.46%
    Alliaceous 54.91%
    Savory 45.07%
    Cooked 41.0%
    Pungent 40.84%
    Roasted 36.63%
    Vegetable 35.59%
    Meaty 34.07%

     

    Flavor
    Sulfurous 49.0%
    Onion 48.61%
    Alliaceous 34.54%
    Garlic 33.97%
    Cooked 26.0%
    Meaty 24.93%
    Cabbage 24.54%
    Sulfury 21.98%
    Glue 21.79%
    Green 21.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    5.68 (weak acid)

    Molecular weight
    148.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    208°C

    Flash point

    • 67.57 ˚C est.

    Solubility expt.

    • very slightly soluble in water; soluble in alcohols and oils

  • Synonyms

    • METHYL 3-METHYL-1-BUTENYL DISULFIDE
    • FEMA no. 3865
    • Disulfide, methyl 3-methyl-1-butenyl
    • U10N85EV9D
    • 233666-09-6
    • METHYL 3-METHYL-1-BUTENYL DISULFIDE [FHFI]
    • RefChem:815555
    • UNII-U10N85EV9D
    • SCHEMBL18339137
    • FEMA 3865
    • 2-Methyl-5,6-dithia-3-heptene
    • CHEBI:173629
    • (E)-3-methyl-1-(methyldisulanyl)but-1-ene
    • Q27290539
    • 233666-09-6

  • Applications

    Methyl 3-methyl-1-butenyl disulfide (CAS 233666-09-6) is an organosulfur compound bearing a disulfide linkage with several practical applications in fragrance and odor-related fields. It is commonly used as a fragrance ingredient and can function as a fixative to help stabilize scent in perfumery and cosmetic formulations. It is also employed in household products such as air fresheners and cleaners as an odorant component shaping the product's aroma. In industrial manufacturing, it may serve as an intermediate or building block in the synthesis of sulfur-containing aroma compounds. Depending on regulatory constraints, it may be evaluated for flavor/aroma use.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 193.66
    methanol 72.44
    isopropanol 217.06
    water 0.05
    ethyl acetate 437.33
    n-propanol 218.4
    acetone 627.38
    n-butanol 270.55
    acetonitrile 270.92
    DMF 452.12
    toluene 765.92
    isobutanol 198.55
    1,4-dioxane 848.33
    methyl acetate 361.49
    THF 1892.48
    2-butanone 583.47
    n-pentanol 211.4
    sec-butanol 267.05
    n-hexane 235.83
    ethylene glycol 25.89
    NMP 627.15
    cyclohexane 660.66
    DMSO 489.84
    n-butyl acetate 686.13
    n-octanol 288.62
    chloroform 1111.79
    n-propyl acetate 320.8
    acetic acid 176.87
    dichloromethane 872.76
    cyclohexanone 1212.0
    propylene glycol 73.95
    isopropyl acetate 306.01
    DMAc 377.42
    2-ethoxyethanol 195.42
    isopentanol 233.86
    n-heptane 560.7
    ethyl formate 212.1
    1,2-dichloroethane 545.58
    n-hexanol 487.02
    2-methoxyethanol 248.08
    isobutyl acetate 259.97
    tetrachloromethane 280.33
    n-pentyl acetate 348.39
    transcutol 702.13
    n-heptanol 240.44
    ethylbenzene 336.51
    MIBK 326.98
    2-propoxyethanol 448.92
    tert-butanol 345.63
    MTBE 420.78
    2-butoxyethanol 269.99
    propionic acid 178.1
    o-xylene 390.62
    formic acid 16.14
    diethyl ether 463.78
    m-xylene 458.56
    p-xylene 402.33
    chlorobenzene 600.22
    dimethyl carbonate 133.18
    n-octane 148.41
    formamide 35.11
    cyclopentanone 1344.21
    2-pentanone 561.95
    anisole 451.89
    cyclopentyl methyl ether 961.58
    gamma-butyrolactone 889.38
    1-methoxy-2-propanol 291.06
    pyridine 935.48
    3-pentanone 436.91
    furfural 640.41
    n-dodecane 90.3
    diethylene glycol 173.71
    diisopropyl ether 221.82
    tert-amyl alcohol 307.07
    acetylacetone 528.62
    n-hexadecane 106.62
    acetophenone 392.98
    methyl propionate 334.04
    isopentyl acetate 559.15
    trichloroethylene 1083.25
    n-nonanol 255.3
    cyclohexanol 556.11
    benzyl alcohol 270.75
    2-ethylhexanol 438.29
    isooctanol 195.87
    dipropyl ether 733.03
    1,2-dichlorobenzene 444.2
    ethyl lactate 134.94
    propylene carbonate 529.43
    n-methylformamide 134.11
    2-pentanol 249.62
    n-pentane 228.96
    1-propoxy-2-propanol 508.9
    1-methoxy-2-propyl acetate 480.7
    2-(2-methoxypropoxy) propanol 284.23
    mesitylene 302.07
    ε-caprolactone 772.58
    p-cymene 337.2
    epichlorohydrin 854.58
    1,1,1-trichloroethane 791.61
    2-aminoethanol 62.25
    morpholine-4-carbaldehyde 604.29
    sulfolane 984.31
    2,2,4-trimethylpentane 89.61
    2-methyltetrahydrofuran 1267.93
    n-hexyl acetate 491.15
    isooctane 85.72
    2-(2-butoxyethoxy)ethanol 372.91
    sec-butyl acetate 254.69
    tert-butyl acetate 378.75
    decalin 200.89
    glycerin 74.78
    diglyme 671.1
    acrylic acid 139.13
    isopropyl myristate 267.58
    n-butyric acid 331.0
    acetyl acetate 283.6
    di(2-ethylhexyl) phthalate 196.74
    ethyl propionate 277.16
    nitromethane 272.14
    1,2-diethoxyethane 507.41
    benzonitrile 453.03
    trioctyl phosphate 156.92
    1-bromopropane 578.77
    gamma-valerolactone 992.52
    n-decanol 200.47
    triethyl phosphate 212.11
    4-methyl-2-pentanol 151.73
    propionitrile 294.96
    vinylene carbonate 404.83
    1,1,2-trichlorotrifluoroethane 424.05
    DMS 254.0
    cumene 201.71
    2-octanol 204.59
    2-hexanone 417.0
    octyl acetate 313.61
    limonene 596.55
    1,2-dimethoxyethane 480.17
    ethyl orthosilicate 220.16
    tributyl phosphate 181.0
    diacetone alcohol 345.87
    N,N-dimethylaniline 293.53
    acrylonitrile 269.17
    aniline 449.31
    1,3-propanediol 114.19
    bromobenzene 752.11
    dibromomethane 777.15
    1,1,2,2-tetrachloroethane 875.23
    2-methyl-cyclohexyl acetate 445.13
    tetrabutyl urea 257.33
    diisobutyl methanol 292.11
    2-phenylethanol 370.0
    styrene 414.23
    dioctyl adipate 319.65
    dimethyl sulfate 180.62
    ethyl butyrate 509.25
    methyl lactate 130.59
    butyl lactate 240.34
    diethyl carbonate 291.95
    propanediol butyl ether 243.41
    triethyl orthoformate 368.14
    p-tert-butyltoluene 347.44
    methyl 4-tert-butylbenzoate 323.4
    morpholine 918.94
    tert-butylamine 276.96
    n-dodecanol 168.97
    dimethoxymethane 344.18
    ethylene carbonate 360.48
    cyrene 300.68
    2-ethoxyethyl acetate 370.08
    2-ethylhexyl acetate 513.21
    1,2,4-trichlorobenzene 539.24
    4-methylpyridine 888.58
    dibutyl ether 516.79
    2,6-dimethyl-4-heptanol 292.11
    DEF 426.14
    dimethyl isosorbide 600.19
    tetrachloroethylene 510.82
    eugenol 274.85
    triacetin 366.8
    span 80 356.78
    1,4-butanediol 64.1
    1,1-dichloroethane 672.86
    2-methyl-1-pentanol 195.92
    methyl formate 129.01
    2-methyl-1-butanol 231.14
    n-decane 158.32
    butyronitrile 402.6
    3,7-dimethyl-1-octanol 300.58
    1-chlorooctane 349.03
    1-chlorotetradecane 156.19
    n-nonane 183.19
    undecane 115.84
    tert-butylcyclohexane 151.93
    cyclooctane 301.97
    cyclopentanol 525.05
    tetrahydropyran 1344.16
    tert-amyl methyl ether 355.43
    2,5,8-trioxanonane 478.7
    1-hexene 415.22
    2-isopropoxyethanol 195.89
    2,2,2-trifluoroethanol 53.29
    methyl butyrate 368.05

    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