Allyl thiopropionate

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  • Identifiers

    CAS number
    41820-22-8

    Molecular formula
    C6H10OS

    SMILES
    CCC(=O)SCC=C

  • Odor profile

    Sulfurous 72.02%
    Onion 66.73%
    Sweet 66.36%
    Garlic 60.67%
    Alliaceous 56.21%
    Green 54.17%
    Fruity 52.83%
    Vegetable 45.76%
    Fresh 44.2%
    Cabbage 42.56%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.65 (neutral)

    Molecular weight
    130.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 150.00 to 151.00 °C. @ 760.00 mm Hg

    Flash point est.
    57.39 ˚C

  • Synonyms

    • Allyl thiopropionate
    • 41820-22-8
    • S-Allyl thiopropionate
    • S-2-Propenyl propanethioate
    • Thioacrylic propionate
    • S-prop-2-enyl propanethioate
    • S-Allyl propanethioate
    • 95HUD1BW6G
    • Propanethioic acid, S-2-propenyl ester
    • FEMA No. 3329
    • UNII-95HUD1BW6G
    • ALLYL THIOPROPIONATE [FHFI]
    • PROPANETHIOIC ACID, S-2-PROPEN-1-YL ESTER
    • 1-(prop-2-en-1-ylsulfanyl)propan-1-one
    • S-Allyl propanethioate #
    • SCHEMBL1532458
    • FEMA 3329
    • DTXSID20866064
    • S-Prop-2-en-1-yl propanethioate
    • MFCD00040064
    • AKOS015950853
    • NS00121640
    • Q27271792
    • 620-617-4

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 285.4
    methanol 347.66
    isopropanol 254.18
    water 1.7
    ethyl acetate 266.35
    n-propanol 255.26
    acetone 420.98
    n-butanol 264.59
    acetonitrile 356.71
    DMF 793.97
    toluene 251.42
    isobutanol 212.43
    1,4-dioxane 551.79
    methyl acetate 352.2
    THF 567.17
    2-butanone 459.24
    n-pentanol 243.13
    sec-butanol 291.43
    n-hexane 57.57
    ethylene glycol 77.0
    NMP 840.51
    cyclohexane 93.9
    DMSO 642.96
    n-butyl acetate 433.05
    n-octanol 261.47
    chloroform 975.3
    n-propyl acetate 285.96
    acetic acid 296.19
    dichloromethane 883.41
    cyclohexanone 708.18
    propylene glycol 95.12
    isopropyl acetate 180.08
    DMAc 715.33
    2-ethoxyethanol 323.16
    isopentanol 230.24
    n-heptane 67.77
    ethyl formate 273.12
    1,2-dichloroethane 486.75
    n-hexanol 308.57
    2-methoxyethanol 394.96
    isobutyl acetate 191.4
    tetrachloromethane 211.4
    n-pentyl acetate 314.95
    transcutol 1020.28
    n-heptanol 198.3
    ethylbenzene 210.68
    MIBK 208.78
    2-propoxyethanol 416.0
    tert-butanol 303.29
    MTBE 282.76
    2-butoxyethanol 302.32
    propionic acid 279.77
    o-xylene 235.0
    formic acid 88.02
    diethyl ether 216.99
    m-xylene 201.9
    p-xylene 286.07
    chlorobenzene 414.11
    dimethyl carbonate 112.77
    n-octane 40.6
    formamide 148.43
    cyclopentanone 671.19
    2-pentanone 309.72
    anisole 362.99
    cyclopentyl methyl ether 298.02
    gamma-butyrolactone 655.92
    1-methoxy-2-propanol 311.55
    pyridine 619.11
    3-pentanone 273.64
    furfural 768.7
    n-dodecane 39.96
    diethylene glycol 264.87
    diisopropyl ether 98.14
    tert-amyl alcohol 324.8
    acetylacetone 324.89
    n-hexadecane 45.55
    acetophenone 395.3
    methyl propionate 226.81
    isopentyl acetate 365.91
    trichloroethylene 1045.29
    n-nonanol 220.65
    cyclohexanol 315.54
    benzyl alcohol 298.87
    2-ethylhexanol 251.7
    isooctanol 173.48
    dipropyl ether 218.49
    1,2-dichlorobenzene 442.47
    ethyl lactate 159.64
    propylene carbonate 410.4
    n-methylformamide 335.52
    2-pentanol 202.6
    n-pentane 50.88
    1-propoxy-2-propanol 345.33
    1-methoxy-2-propyl acetate 305.16
    2-(2-methoxypropoxy) propanol 343.48
    mesitylene 148.09
    ε-caprolactone 565.77
    p-cymene 178.4
    epichlorohydrin 624.63
    1,1,1-trichloroethane 570.76
    2-aminoethanol 140.18
    morpholine-4-carbaldehyde 761.86
    sulfolane 827.67
    2,2,4-trimethylpentane 41.1
    2-methyltetrahydrofuran 497.9
    n-hexyl acetate 433.95
    isooctane 29.49
    2-(2-butoxyethoxy)ethanol 429.27
    sec-butyl acetate 200.2
    tert-butyl acetate 230.92
    decalin 73.19
    glycerin 140.69
    diglyme 731.2
    acrylic acid 259.7
    isopropyl myristate 195.38
    n-butyric acid 350.84
    acetyl acetate 187.61
    di(2-ethylhexyl) phthalate 174.97
    ethyl propionate 228.8
    nitromethane 529.74
    1,2-diethoxyethane 447.46
    benzonitrile 527.5
    trioctyl phosphate 137.0
    1-bromopropane 314.65
    gamma-valerolactone 775.51
    n-decanol 164.14
    triethyl phosphate 166.7
    4-methyl-2-pentanol 132.4
    propionitrile 316.91
    vinylene carbonate 444.57
    1,1,2-trichlorotrifluoroethane 447.41
    DMS 290.13
    cumene 160.66
    2-octanol 189.25
    2-hexanone 358.47
    octyl acetate 234.19
    limonene 254.87
    1,2-dimethoxyethane 597.79
    ethyl orthosilicate 164.12
    tributyl phosphate 178.79
    diacetone alcohol 270.38
    N,N-dimethylaniline 272.51
    acrylonitrile 433.66
    aniline 272.76
    1,3-propanediol 213.11
    bromobenzene 469.87
    dibromomethane 583.99
    1,1,2,2-tetrachloroethane 766.35
    2-methyl-cyclohexyl acetate 275.33
    tetrabutyl urea 248.03
    diisobutyl methanol 152.12
    2-phenylethanol 311.99
    styrene 269.18
    dioctyl adipate 254.95
    dimethyl sulfate 208.67
    ethyl butyrate 321.02
    methyl lactate 153.27
    butyl lactate 257.92
    diethyl carbonate 218.82
    propanediol butyl ether 306.01
    triethyl orthoformate 222.23
    p-tert-butyltoluene 158.9
    methyl 4-tert-butylbenzoate 320.9
    morpholine 539.29
    tert-butylamine 220.1
    n-dodecanol 132.11
    dimethoxymethane 283.75
    ethylene carbonate 322.91
    cyrene 298.87
    2-ethoxyethyl acetate 352.81
    2-ethylhexyl acetate 311.18
    1,2,4-trichlorobenzene 499.08
    4-methylpyridine 650.87
    dibutyl ether 305.33
    2,6-dimethyl-4-heptanol 152.12
    DEF 433.01
    dimethyl isosorbide 502.7
    tetrachloroethylene 501.92
    eugenol 349.34
    triacetin 378.03
    span 80 323.82
    1,4-butanediol 130.87
    1,1-dichloroethane 496.01
    2-methyl-1-pentanol 228.93
    methyl formate 251.43
    2-methyl-1-butanol 228.78
    n-decane 62.79
    butyronitrile 362.51
    3,7-dimethyl-1-octanol 238.85
    1-chlorooctane 210.46
    1-chlorotetradecane 95.14
    n-nonane 61.72
    undecane 48.34
    tert-butylcyclohexane 66.85
    cyclooctane 38.42
    cyclopentanol 330.07
    tetrahydropyran 460.32
    tert-amyl methyl ether 247.07
    2,5,8-trioxanonane 531.67
    1-hexene 180.61
    2-isopropoxyethanol 264.9
    2,2,2-trifluoroethanol 115.76
    methyl butyrate 352.0

    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