Diallyl Trisulfide

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  • Identifiers

    CAS number
    2050-87-5

    Molecular formula
    C6H10S3

    SMILES
    C=CCSSSCC=C

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1300.0

  • Odor profile

    Onion 89.15%
    Garlic 86.63%
    Sulfurous 83.91%
    Alliaceous 74.62%
    Roasted 57.64%
    Pungent 56.17%
    Savory 55.51%
    Cooked 51.61%
    Radish 35.96%
    Meaty 34.77%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    178.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 112.00 to 120.00 °C. @ 16.00 mm Hg

    Flash point est.
    104.23 ˚C

    Solubility expt.

    • insoluble in water and alcohol; miscible with ether

  • Synonyms

    • Diallyl trisulfide
    • 2050-87-5
    • ALLYL TRISULFIDE
    • Allitridin
    • Trisulfide, di-2-propenyl
    • Diallyltrisulfide
    • Diallyl trisulphide
    • allitridum
    • Trisulfide, di-2-propen-1-yl
    • diallyltrisulfane
    • Di-2-propenyl trisulfide
    • 8008-99-9
    • Dasuansu
    • FEMA No. 3265
    • 3-(prop-2-enyltrisulfanyl)prop-1-ene
    • CCRIS 3251
    • EINECS 218-107-8
    • 0ZO1U5A3XX
    • NSC651936
    • NSC 651936
    • ALLITRIDE
    • BRN 1745734
    • bis(prop-2-en-1-yl)trisulfane
    • DTXSID9045972
    • CHEBI:78492
    • AI3-35127
    • NSC-651936
    • Diprop-2-en-1-yltrisulfane
    • (CH2=CHCH2S)2S
    • CHEMBL123040
    • DIALLYL TRISULFIDE [MI]
    • DTXCID7025972
    • DIALLYL TRISULFIDE [FHFI]
    • Trisulfide, di-2-propenyl (9CI)
    • 0-01-00-00441 (Beilstein Handbook Reference)
    • DIALLYL TRISULFIDE [WHO-DD]
    • Prop-2-enyl prop-2-enylthio disulfide
    • NCGC00095290-01
    • Diallyl Trisulfide (80%)
    • UNII-0ZO1U5A3XX
    • 3-(allyltrisulfanyl)prop-1-ene
    • Di-allyl-trisulfide
    • 1,3-Diallyltrisulfane
    • Allyl trisulfide, 8CI
    • Trisulfide di-2-propenyl
    • 1,3-Diallyltrisulfane #
    • Di-2-propenyl Trisulfides
    • SCHEMBL562845
    • SPECTRUM1505014
    • FEMA 3265
    • 4,5,6-Trithia-1,8-nonadiene
    • Diallyl Trisulfide (80per cent)
    • Tox21_111500
    • BDBM50318454
    • MSK001687
    • Diallyl trisulfide, >=97% (HPLC)
    • Diallyl trisulfide, >=98% (HPLC)
    • AKOS006282485
    • CCG-230978
    • FD41115
    • FG36532
    • NCGC00095290-02
    • AS-75640
    • 3-prop-2-enylsulfanyldisulfanylprop-1-ene
    • CAS-2050-87-5
    • DB-003624
    • HY-117235
    • CS-0064491
    • NS00021054
    • Q17148332
    • Garlic extract Mixture of mainly diallyldisulfide and diallyl trisulfide

  • Applications

    Diallyl trisulfide (DATS, CAS 2050-87-5) is a garlic-derived polysulfide used and studied across domains: in biomedical research as a small-molecule tool for hydrogen sulfide (H2S) biology and redox signaling (protein S-sulfhydration), a modulator of Nrf2/NF-κB/STAT3 pathways with preclinical potential in chemoprevention, cardioprotection, anti-inflammatory and antioxidant effects; in foods as a functional/nutraceutical ingredient and garlic-flavor contributor, and as a natural antimicrobial/antifungal and anti-biofilm agent for shelf-life support; in agriculture as a plant-derived biofumigant and biopesticide for nematode and soil-borne pathogen management; in materials chemistry as an organosulfur precursor for metal sulfide nanoparticles and sulfur-rich surface modification, and as a reactive sulfur additive in selected polymer and lubricant formulations; and in analytical science as a GC–MS/LC–MS reference standard for quantifying allyl polysulfides in food, garlic extracts, and metabolism studies, with appropriate handling due to its strong odor and irritant properties.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 65.64
    methanol 43.75
    isopropanol 69.56
    water 0.02
    ethyl acetate 337.32
    n-propanol 72.84
    acetone 628.92
    n-butanol 88.3
    acetonitrile 195.14
    DMF 879.48
    toluene 572.48
    isobutanol 72.9
    1,4-dioxane 771.99
    methyl acetate 323.94
    THF 1557.45
    2-butanone 465.55
    n-pentanol 75.22
    sec-butanol 76.13
    n-hexane 64.27
    ethylene glycol 15.07
    NMP 1220.41
    cyclohexane 306.45
    DMSO 796.7
    n-butyl acetate 479.53
    n-octanol 103.87
    chloroform 885.6
    n-propyl acetate 266.21
    acetic acid 123.73
    dichloromethane 809.5
    cyclohexanone 1260.77
    propylene glycol 30.32
    isopropyl acetate 246.86
    DMAc 718.42
    2-ethoxyethanol 140.54
    isopentanol 93.62
    n-heptane 141.1
    ethyl formate 197.31
    1,2-dichloroethane 572.98
    n-hexanol 135.89
    2-methoxyethanol 204.68
    isobutyl acetate 193.93
    tetrachloromethane 175.82
    n-pentyl acetate 262.63
    transcutol 664.85
    n-heptanol 75.79
    ethylbenzene 217.74
    MIBK 284.57
    2-propoxyethanol 243.62
    tert-butanol 131.39
    MTBE 253.95
    2-butoxyethanol 134.04
    propionic acid 110.99
    o-xylene 321.81
    formic acid 16.27
    diethyl ether 275.38
    m-xylene 333.81
    p-xylene 285.53
    chlorobenzene 613.59
    dimethyl carbonate 165.8
    n-octane 54.1
    formamide 43.6
    cyclopentanone 1522.46
    2-pentanone 429.07
    anisole 395.76
    cyclopentyl methyl ether 748.01
    gamma-butyrolactone 1108.88
    1-methoxy-2-propanol 181.05
    pyridine 869.91
    3-pentanone 388.51
    furfural 962.83
    n-dodecane 38.41
    diethylene glycol 128.92
    diisopropyl ether 136.81
    tert-amyl alcohol 114.6
    acetylacetone 638.36
    n-hexadecane 46.58
    acetophenone 417.81
    methyl propionate 293.5
    isopentyl acetate 403.21
    trichloroethylene 1244.91
    n-nonanol 104.75
    cyclohexanol 249.92
    benzyl alcohol 208.36
    2-ethylhexanol 160.2
    isooctanol 73.83
    dipropyl ether 372.68
    1,2-dichlorobenzene 545.1
    ethyl lactate 105.93
    propylene carbonate 537.26
    n-methylformamide 175.8
    2-pentanol 80.86
    n-pentane 59.32
    1-propoxy-2-propanol 265.99
    1-methoxy-2-propyl acetate 424.56
    2-(2-methoxypropoxy) propanol 216.96
    mesitylene 245.67
    ε-caprolactone 732.43
    p-cymene 210.04
    epichlorohydrin 899.11
    1,1,1-trichloroethane 711.79
    2-aminoethanol 30.43
    morpholine-4-carbaldehyde 938.53
    sulfolane 1487.72
    2,2,4-trimethylpentane 37.2
    2-methyltetrahydrofuran 880.01
    n-hexyl acetate 322.14
    isooctane 35.44
    2-(2-butoxyethoxy)ethanol 261.79
    sec-butyl acetate 203.18
    tert-butyl acetate 363.09
    decalin 118.59
    glycerin 47.31
    diglyme 596.71
    acrylic acid 111.3
    isopropyl myristate 179.52
    n-butyric acid 198.22
    acetyl acetate 271.23
    di(2-ethylhexyl) phthalate 145.97
    ethyl propionate 228.68
    nitromethane 413.6
    1,2-diethoxyethane 484.85
    benzonitrile 441.96
    trioctyl phosphate 107.72
    1-bromopropane 353.71
    gamma-valerolactone 1309.6
    n-decanol 86.85
    triethyl phosphate 186.98
    4-methyl-2-pentanol 62.4
    propionitrile 171.73
    vinylene carbonate 479.82
    1,1,2-trichlorotrifluoroethane 487.28
    DMS 304.67
    cumene 142.55
    2-octanol 71.39
    2-hexanone 312.36
    octyl acetate 195.3
    limonene 360.62
    1,2-dimethoxyethane 465.28
    ethyl orthosilicate 182.45
    tributyl phosphate 147.85
    diacetone alcohol 284.0
    N,N-dimethylaniline 279.28
    acrylonitrile 228.92
    aniline 325.07
    1,3-propanediol 56.73
    bromobenzene 789.27
    dibromomethane 584.21
    1,1,2,2-tetrachloroethane 903.66
    2-methyl-cyclohexyl acetate 338.0
    tetrabutyl urea 237.64
    diisobutyl methanol 142.24
    2-phenylethanol 247.22
    styrene 314.0
    dioctyl adipate 248.08
    dimethyl sulfate 342.02
    ethyl butyrate 377.39
    methyl lactate 125.24
    butyl lactate 169.01
    diethyl carbonate 234.34
    propanediol butyl ether 134.83
    triethyl orthoformate 292.2
    p-tert-butyltoluene 219.09
    methyl 4-tert-butylbenzoate 291.66
    morpholine 661.49
    tert-butylamine 92.94
    n-dodecanol 78.74
    dimethoxymethane 427.26
    ethylene carbonate 375.99
    cyrene 308.85
    2-ethoxyethyl acetate 345.2
    2-ethylhexyl acetate 366.36
    1,2,4-trichlorobenzene 628.53
    4-methylpyridine 882.57
    dibutyl ether 317.56
    2,6-dimethyl-4-heptanol 142.24
    DEF 498.36
    dimethyl isosorbide 615.16
    tetrachloroethylene 534.37
    eugenol 236.08
    triacetin 338.55
    span 80 231.29
    1,4-butanediol 32.22
    1,1-dichloroethane 508.67
    2-methyl-1-pentanol 80.46
    methyl formate 198.86
    2-methyl-1-butanol 84.44
    n-decane 62.35
    butyronitrile 213.62
    3,7-dimethyl-1-octanol 142.38
    1-chlorooctane 170.62
    1-chlorotetradecane 90.92
    n-nonane 64.58
    undecane 46.66
    tert-butylcyclohexane 85.08
    cyclooctane 140.16
    cyclopentanol 263.49
    tetrahydropyran 839.0
    tert-amyl methyl ether 240.08
    2,5,8-trioxanonane 433.97
    1-hexene 142.66
    2-isopropoxyethanol 126.76
    2,2,2-trifluoroethanol 54.05
    methyl butyrate 322.17

    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

Botanical

Name CAS Botanical Proportion
Garlic 1 8008-99-9 Allium sativum L., fam. Liliaceae 36.05%
Garlic 2 8008-99-9 Allium sativum L., fam. Liliaceae 31.9%
Garlic (China) Allium sativum L., fam. Liliaceae 2.07%
Allium macrochatum (Turkey) Allium macrochaetum Boiss. et Hausskn., fam. Liliaceae 26.19%
Adenocalymma alliaceum (Brazil) 1a leaf Adenocalymma alliaceum Miers, fam. Bignoniaceae 58.2%
Adenocalymma alliaceum (Brazil) 1b flower Adenocalymma alliaceum Miers, fam. Bignoniaceae 32.7%