Prenylthiol

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  • Identifiers

    CAS number
    5287-45-6

    Molecular formula
    C5H10S

    SMILES
    CC(=CCS)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Sulfurous 88.11%
    Meaty 74.47%
    Onion 68.53%
    Garlic 58.4%
    Roasted 53.22%
    Savory 50.67%
    Alliaceous 49.62%
    Tropical 42.23%
    Vegetable 39.67%
    Coffee 38.17%

    Scent© AI

  • Properties

    XLogP3-AA
    2.0

    Molecular weight
    102.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 128.00 to 135.00 °C. @ 760.00 mm Hg

    Flash point est.
    18.64 ˚C

    Solubility expt.

    • insoluble in water; soluble in ethanol, triacetin and heptane

  • Synonyms

    • 5287-45-6
    • Prenylthiol
    • 3-Methyl-2-butene-1-thiol
    • 3-methyl-2-buten-1-thiol
    • 3-methylbut-2-ene-1-thiol
    • Prenyl mercaptan
    • 2-Butene-1-thiol, 3-methyl-
    • 1-Mercapto-3-methyl-2-butene
    • 3-Methyl-1-mercapto-2-butene
    • FDG262156U
    • 3-methyl-2-butenethiol
    • PRENYLTHIOL [FHFI]
    • 3-Methyl-but-2-ene-1-thiol
    • FEMA NO. 3896
    • DTXSID00200907
    • 3-Methyl-2-buten-1-thiol Preparation Kit
    • UNII-FDG262156U
    • 3-Methyl-2-buten-1-thiol, Preparation Kit
    • Dimethylallyl mercaptan
    • SCHEMBL129358
    • 4-Mercapto-2-methyl-2-butene
    • FEMA 3896
    • DTXCID90123398
    • CHEBI:169260
    • AKOS015897449
    • BS-53269
    • CS-0237774
    • M1054
    • NS00022299
    • EN300-186888
    • 3-Methyl-2-butene-1-thiol (isopentenylmercaptan)
    • A829289
    • Q223098
    • 610-907-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 519.92
    methanol 512.48
    isopropanol 341.72
    water 1.42
    ethyl acetate 293.07
    n-propanol 403.31
    acetone 386.11
    n-butanol 457.55
    acetonitrile 218.6
    DMF 211.72
    toluene 214.64
    isobutanol 273.59
    1,4-dioxane 592.16
    methyl acetate 241.0
    THF 954.77
    2-butanone 353.14
    n-pentanol 291.26
    sec-butanol 363.14
    n-hexane 332.57
    ethylene glycol 98.92
    NMP 358.16
    cyclohexane 409.17
    DMSO 231.82
    n-butyl acetate 432.71
    n-octanol 274.68
    chloroform 576.29
    n-propyl acetate 192.43
    acetic acid 312.3
    dichloromethane 409.47
    cyclohexanone 492.92
    propylene glycol 134.78
    isopropyl acetate 190.5
    DMAc 219.41
    2-ethoxyethanol 280.52
    isopentanol 309.21
    n-heptane 464.45
    ethyl formate 155.62
    1,2-dichloroethane 256.39
    n-hexanol 665.9
    2-methoxyethanol 435.95
    isobutyl acetate 150.75
    tetrachloromethane 210.2
    n-pentyl acetate 231.37
    transcutol 760.27
    n-heptanol 299.59
    ethylbenzene 99.67
    MIBK 180.09
    2-propoxyethanol 598.93
    tert-butanol 410.29
    MTBE 406.34
    2-butoxyethanol 335.13
    propionic acid 229.45
    o-xylene 129.85
    formic acid 91.3
    diethyl ether 579.27
    m-xylene 135.46
    p-xylene 122.18
    chlorobenzene 189.4
    dimethyl carbonate 63.4
    n-octane 113.25
    formamide 84.81
    cyclopentanone 458.28
    2-pentanone 339.21
    anisole 164.5
    cyclopentyl methyl ether 514.06
    gamma-butyrolactone 362.9
    1-methoxy-2-propanol 313.33
    pyridine 327.14
    3-pentanone 266.71
    furfural 274.73
    n-dodecane 59.81
    diethylene glycol 333.55
    diisopropyl ether 193.44
    tert-amyl alcohol 370.03
    acetylacetone 221.37
    n-hexadecane 65.04
    acetophenone 133.94
    methyl propionate 192.91
    isopentyl acetate 328.1
    trichloroethylene 362.96
    n-nonanol 237.18
    cyclohexanol 440.3
    benzyl alcohol 129.01
    2-ethylhexanol 417.84
    isooctanol 207.37
    dipropyl ether 537.68
    1,2-dichlorobenzene 150.33
    ethyl lactate 89.65
    propylene carbonate 210.92
    n-methylformamide 132.91
    2-pentanol 323.93
    n-pentane 340.08
    1-propoxy-2-propanol 528.01
    1-methoxy-2-propyl acetate 266.48
    2-(2-methoxypropoxy) propanol 240.5
    mesitylene 92.94
    ε-caprolactone 368.3
    p-cymene 130.65
    epichlorohydrin 363.88
    1,1,1-trichloroethane 318.6
    2-aminoethanol 189.2
    morpholine-4-carbaldehyde 333.36
    sulfolane 336.68
    2,2,4-trimethylpentane 99.78
    2-methyltetrahydrofuran 743.77
    n-hexyl acetate 305.89
    isooctane 70.9
    2-(2-butoxyethoxy)ethanol 346.37
    sec-butyl acetate 143.32
    tert-butyl acetate 215.17
    decalin 104.92
    glycerin 152.11
    diglyme 479.58
    acrylic acid 161.92
    isopropyl myristate 141.65
    n-butyric acid 326.49
    acetyl acetate 165.73
    di(2-ethylhexyl) phthalate 112.47
    ethyl propionate 154.99
    nitromethane 245.82
    1,2-diethoxyethane 406.35
    benzonitrile 153.72
    trioctyl phosphate 98.68
    1-bromopropane 347.54
    gamma-valerolactone 440.25
    n-decanol 176.93
    triethyl phosphate 103.07
    4-methyl-2-pentanol 162.37
    propionitrile 213.6
    vinylene carbonate 154.05
    1,1,2-trichlorotrifluoroethane 262.18
    DMS 132.75
    cumene 78.48
    2-octanol 192.11
    2-hexanone 255.66
    octyl acetate 182.0
    limonene 256.48
    1,2-dimethoxyethane 390.37
    ethyl orthosilicate 121.55
    tributyl phosphate 112.45
    diacetone alcohol 227.41
    N,N-dimethylaniline 122.2
    acrylonitrile 158.65
    aniline 199.78
    1,3-propanediol 247.92
    bromobenzene 189.45
    dibromomethane 381.4
    1,1,2,2-tetrachloroethane 334.83
    2-methyl-cyclohexyl acetate 216.66
    tetrabutyl urea 141.04
    diisobutyl methanol 201.65
    2-phenylethanol 222.93
    styrene 120.07
    dioctyl adipate 159.0
    dimethyl sulfate 73.1
    ethyl butyrate 247.0
    methyl lactate 92.93
    butyl lactate 160.86
    diethyl carbonate 138.23
    propanediol butyl ether 248.03
    triethyl orthoformate 198.15
    p-tert-butyltoluene 131.26
    methyl 4-tert-butylbenzoate 164.17
    morpholine 647.64
    tert-butylamine 336.23
    n-dodecanol 139.65
    dimethoxymethane 240.93
    ethylene carbonate 153.5
    cyrene 166.58
    2-ethoxyethyl acetate 239.95
    2-ethylhexyl acetate 300.51
    1,2,4-trichlorobenzene 182.79
    4-methylpyridine 290.04
    dibutyl ether 344.0
    2,6-dimethyl-4-heptanol 201.65
    DEF 254.05
    dimethyl isosorbide 324.66
    tetrachloroethylene 271.55
    eugenol 159.58
    triacetin 195.99
    span 80 276.34
    1,4-butanediol 110.99
    1,1-dichloroethane 310.64
    2-methyl-1-pentanol 235.58
    methyl formate 98.61
    2-methyl-1-butanol 316.7
    n-decane 108.22
    butyronitrile 271.52
    3,7-dimethyl-1-octanol 238.52
    1-chlorooctane 201.97
    1-chlorotetradecane 93.2
    n-nonane 123.27
    undecane 75.18
    tert-butylcyclohexane 103.84
    cyclooctane 167.83
    cyclopentanol 409.12
    tetrahydropyran 838.53
    tert-amyl methyl ether 328.29
    2,5,8-trioxanonane 356.58
    1-hexene 398.62
    2-isopropoxyethanol 232.89
    2,2,2-trifluoroethanol 89.93
    methyl butyrate 183.44

    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