Allyl pentasulfide

Overview IFRA Request a quote

  • Identifiers

    CAS number
    118686-45-6

    Molecular formula
    C6H10S5

    SMILES
    C=CCSSSSSCC=C

  • Odor profile

    Fragrance
    Onion 88.76%
    Sulfurous 86.57%
    Garlic 86.28%
    Alliaceous 73.21%
    Roasted 64.62%
    Savory 59.67%
    Cooked 54.76%
    Pungent 53.86%
    Meaty 39.2%
    Cabbage 30.73%

     

    Flavor
    Onion 78.47%
    Garlic 77.37%
    Alliaceous 58.74%
    Metallic 47.06%
    Green 44.93%
    Sulfurous 43.49%
    Cooked 35.06%
    Cabbage 33.61%
    Strong 31.78%
    Horseradish 31.62%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    1.21 (strong acid)

    Molecular weight
    242.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    356°C

    Flash point

    • 175.22 ˚C est.

  • Synonyms

    • Allyl pentasulfide
    • Diallyl pentasulfide
    • Pentasulfide, di-2-propenyl
    • 118686-45-6
    • FEMA No. 3533, pentasulfide
    • UNII-9N6573031L
    • Di-2-propenyl pentasulfide
    • 3-(prop-2-enylpentasulfanyl)prop-1-ene
    • 9N6573031L
    • DTXSID50152205
    • BIS(PROP-2-EN-1-YL)PENTASULFANE
    • 4,5,6,7,8-Pentathia-1,10-undecadiene
    • Di-2-propenyl pentasulphide
    • SCHEMBL392677
    • DTXCID9074696
    • Bis(prop-2-en-1-yl)pentasulphane
    • Q27272773

  • Applications

    Allyl pentasulfide, CAS 118686-45-6, is a sulfur-containing compound considered for use as an odorant in fragrance formulations, contributing a distinct sulfurous note; it may be evaluated for cosmetics and personal care products as a fragrance ingredient at low concentrations. In industrial manufacturing, it can serve as an intermediate in organic synthesis and as a specialty fragrance additive for scent-enabled products. It may also be considered for use in household cleaning products and coatings/inks where controlled odor profiles are desired. Any application would be subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 49.08
    methanol 32.5
    isopropanol 47.97
    water 0.01
    ethyl acetate 335.82
    n-propanol 52.9
    acetone 635.28
    n-butanol 62.99
    acetonitrile 196.03
    DMF 1300.24
    toluene 598.02
    isobutanol 52.11
    1,4-dioxane 821.33
    methyl acetate 333.35
    THF 1834.05
    2-butanone 465.6
    n-pentanol 63.09
    sec-butanol 57.89
    n-hexane 36.7
    ethylene glycol 12.83
    NMP 1709.27
    cyclohexane 171.91
    DMSO 888.69
    n-butyl acetate 370.44
    n-octanol 69.03
    chloroform 964.59
    n-propyl acetate 243.44
    acetic acid 130.21
    dichloromethane 923.14
    cyclohexanone 1177.27
    propylene glycol 27.97
    isopropyl acetate 249.98
    DMAc 1035.26
    2-ethoxyethanol 143.44
    isopentanol 70.08
    n-heptane 62.81
    ethyl formate 196.6
    1,2-dichloroethane 678.7
    n-hexanol 89.9
    2-methoxyethanol 217.37
    isobutyl acetate 189.76
    tetrachloromethane 126.43
    n-pentyl acetate 227.9
    transcutol 658.35
    n-heptanol 50.69
    ethylbenzene 213.69
    MIBK 284.32
    2-propoxyethanol 203.21
    tert-butanol 84.25
    MTBE 229.88
    2-butoxyethanol 121.28
    propionic acid 89.02
    o-xylene 281.86
    formic acid 20.5
    diethyl ether 219.62
    m-xylene 313.27
    p-xylene 269.47
    chlorobenzene 715.05
    dimethyl carbonate 221.2
    n-octane 28.64
    formamide 61.47
    cyclopentanone 1633.23
    2-pentanone 424.83
    anisole 484.16
    cyclopentyl methyl ether 768.74
    gamma-butyrolactone 1180.5
    1-methoxy-2-propanol 182.58
    pyridine 1162.26
    3-pentanone 383.0
    furfural 1347.99
    n-dodecane 21.48
    diethylene glycol 106.81
    diisopropyl ether 112.44
    tert-amyl alcohol 88.58
    acetylacetone 779.26
    n-hexadecane 26.75
    acetophenone 507.5
    methyl propionate 328.84
    isopentyl acetate 340.11
    trichloroethylene 1815.29
    n-nonanol 69.85
    cyclohexanol 176.62
    benzyl alcohol 230.13
    2-ethylhexanol 110.07
    isooctanol 50.58
    dipropyl ether 244.34
    1,2-dichlorobenzene 616.06
    ethyl lactate 97.34
    propylene carbonate 594.83
    n-methylformamide 223.55
    2-pentanol 58.18
    n-pentane 34.78
    1-propoxy-2-propanol 208.0
    1-methoxy-2-propyl acetate 433.27
    2-(2-methoxypropoxy) propanol 206.04
    mesitylene 202.71
    ε-caprolactone 712.84
    p-cymene 160.38
    epichlorohydrin 1309.58
    1,1,1-trichloroethane 641.81
    2-aminoethanol 27.29
    morpholine-4-carbaldehyde 1347.03
    sulfolane 1655.73
    2,2,4-trimethylpentane 27.08
    2-methyltetrahydrofuran 881.16
    n-hexyl acetate 272.35
    isooctane 24.57
    2-(2-butoxyethoxy)ethanol 237.56
    sec-butyl acetate 190.72
    tert-butyl acetate 352.3
    decalin 82.9
    glycerin 47.74
    diglyme 614.4
    acrylic acid 108.14
    isopropyl myristate 145.19
    n-butyric acid 158.52
    acetyl acetate 314.17
    di(2-ethylhexyl) phthalate 137.01
    ethyl propionate 223.89
    nitromethane 524.93
    1,2-diethoxyethane 421.44
    benzonitrile 504.03
    trioctyl phosphate 81.48
    1-bromopropane 307.96
    gamma-valerolactone 1711.47
    n-decanol 56.78
    triethyl phosphate 153.29
    4-methyl-2-pentanol 50.87
    propionitrile 143.05
    vinylene carbonate 535.66
    1,1,2-trichlorotrifluoroethane 692.67
    DMS 319.01
    cumene 126.54
    2-octanol 48.11
    2-hexanone 298.19
    octyl acetate 162.18
    limonene 270.43
    1,2-dimethoxyethane 546.43
    ethyl orthosilicate 147.15
    tributyl phosphate 117.62
    diacetone alcohol 282.94
    N,N-dimethylaniline 338.55
    acrylonitrile 219.32
    aniline 349.07
    1,3-propanediol 49.66
    bromobenzene 981.09
    dibromomethane 585.15
    1,1,2,2-tetrachloroethane 1152.73
    2-methyl-cyclohexyl acetate 300.58
    tetrabutyl urea 207.33
    diisobutyl methanol 92.19
    2-phenylethanol 238.18
    styrene 336.96
    dioctyl adipate 233.98
    dimethyl sulfate 428.31
    ethyl butyrate 304.8
    methyl lactate 140.57
    butyl lactate 145.45
    diethyl carbonate 191.82
    propanediol butyl ether 117.53
    triethyl orthoformate 238.74
    p-tert-butyltoluene 172.8
    methyl 4-tert-butylbenzoate 304.6
    morpholine 772.2
    tert-butylamine 59.8
    n-dodecanol 49.83
    dimethoxymethane 552.15
    ethylene carbonate 368.38
    cyrene 341.25
    2-ethoxyethyl acetate 358.13
    2-ethylhexyl acetate 318.64
    1,2,4-trichlorobenzene 752.34
    4-methylpyridine 1114.34
    dibutyl ether 220.18
    2,6-dimethyl-4-heptanol 92.19
    DEF 553.74
    dimethyl isosorbide 678.79
    tetrachloroethylene 587.48
    eugenol 252.54
    triacetin 314.21
    span 80 194.11
    1,4-butanediol 28.14
    1,1-dichloroethane 481.19
    2-methyl-1-pentanol 73.45
    methyl formate 254.83
    2-methyl-1-butanol 67.22
    n-decane 34.58
    butyronitrile 183.95
    3,7-dimethyl-1-octanol 99.47
    1-chlorooctane 125.16
    1-chlorotetradecane 61.34
    n-nonane 34.19
    undecane 26.5
    tert-butylcyclohexane 57.35
    cyclooctane 80.86
    cyclopentanol 213.09
    tetrahydropyran 729.2
    tert-amyl methyl ether 228.14
    2,5,8-trioxanonane 420.03
    1-hexene 98.74
    2-isopropoxyethanol 119.33
    2,2,2-trifluoroethanol 57.64
    methyl butyrate 316.96

    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