Allyl propyl disulfide

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  • Identifiers

    CAS number
    2179-59-1

    Molecular formula
    C6H12S2

    SMILES
    CCCSSCC=C

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1045.0
    • Carbowax: 1437.0

  • Odor profile

    Onion 86.4%
    Garlic 82.5%
    Sulfurous 78.76%
    Alliaceous 73.7%
    Savory 52.66%
    Cooked 49.94%
    Pungent 46.64%
    Roasted 44.79%
    Radish 37.57%
    Cabbage 36.35%

    Scent© AI

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    5.34 (weak acid)

    Molecular weight
    148.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • 5 °F (NTP, 1992)
    • -15 °C
    • 5 °F

    Boiling point

    • 66-68 °C at 16 mm Hg
    • 195.00 to 200.00 °C. @ 760.00 mm Hg
    • at 2.1kPa: 66-69 °C

    Flash point est.
    63.24 ˚C

    Flash point expt.

    • 133.3 °F (NTP, 1992)
    • 133 °F
    • 56 °C
    • 133.3 °F

    Solubility expt.

    • less than 1 mg/mL at 68 °F (NTP, 1992)
    • Soluble in diethyl ether, carbon disulfide, and chloroform
    • Solubility in water: none
    • Practically insoluble to insoluble in water
    • Soluble (in ethanol)
    • Insoluble

  • Synonyms

    • ALLYL PROPYL DISULFIDE
    • 2179-59-1
    • 1-Allyl-2-propyldisulfane
    • 4,5-Dithia-1-octene
    • Disulfide, 2-propenyl propyl
    • 2-Propenyl propyl disulfide
    • Allyl propyl disulphide
    • Disulfide, allyl propyl
    • Propyl allyl disulfide
    • 1-(prop-2-enyldisulfanyl)propane
    • Propyl 2-propenyl disulfide
    • APDS
    • CCRIS 4571
    • DTXSID8024448
    • HSDB 2519
    • EINECS 218-550-7
    • 0167D73R1T
    • BRN 1744005
    • DTXCID604448
    • 3-(propyldisulfanyl)prop-1-ene
    • FEMA NO. 4073
    • ALLYL PROPYL DISULFIDE [FHFI]
    • ALLYL PROPYL DISULFIDE [HSDB]
    • AllylPropylDisulfide
    • Allylpropyldisulfid
    • 4,5Dithia1octene
    • MFCD00040072
    • allyl-propyl-disulfide
    • Disulfide, 2propenyl propyl
    • 3-(propyldithio)prop-1-ene
    • SCHEMBL1300739
    • CHEMBL3187351
    • UNII-0167D73R1T
    • 1-(prop-2-enyldisulanyl)propane
    • CHEBI:173628
    • Tox21_202612
    • AKOS006344180
    • Allyl propyl disulfide (ACGIH:OSHA)
    • NCGC00260160-01
    • LS-13191
    • CAS-2179-59-1
    • DB-003584
    • A1940
    • NS00005700
    • D88487
    • Q4348232
    • 218-550-7

  • Applications

    Allyl propyl disulfide (CAS 2179-59-1) is an organosulfur compound with a characteristic onion–garlic odor, used mainly as a flavor ingredient to build and modulate alliaceous, roasted and savory notes in soups, sauces, snacks, plant-based meats, dry seasonings and convenience foods, as a fragrance material adding sulfurous/green facets to savory or gourmand accords, as an analytical reference/marker of Allium volatiles and for GC/GC-MS calibration, and as a building block in organosulfur chemistry; it is highly volatile and extremely potent, so it is typically dosed at very low levels and valued for depth, authenticity and persistence in blends with other sulfides, and it is also occasionally studied for antimicrobial and antioxidant activities and as a semiochemical in odor ecology, with use subject to applicable safety standards and flavor/fragrance regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1097.37
    methanol 722.99
    isopropanol 945.8
    water 0.11
    ethyl acetate 1775.5
    n-propanol 993.01
    acetone 3571.37
    n-butanol 1103.68
    acetonitrile 1334.8
    DMF 2628.65
    toluene 2066.36
    isobutanol 814.52
    1,4-dioxane 3629.04
    methyl acetate 1484.44
    THF 6073.9
    2-butanone 2443.45
    n-pentanol 693.97
    sec-butanol 916.25
    n-hexane 515.2
    ethylene glycol 139.92
    NMP 2453.47
    cyclohexane 1883.58
    DMSO 3667.81
    n-butyl acetate 2613.44
    n-octanol 549.24
    chloroform 3379.29
    n-propyl acetate 1113.23
    acetic acid 849.61
    dichloromethane 3051.2
    cyclohexanone 4832.53
    propylene glycol 266.42
    isopropyl acetate 1087.21
    DMAc 1595.94
    2-ethoxyethanol 822.79
    isopentanol 884.2
    n-heptane 910.13
    ethyl formate 930.19
    1,2-dichloroethane 2240.58
    n-hexanol 1375.53
    2-methoxyethanol 1325.67
    isobutyl acetate 723.02
    tetrachloromethane 842.0
    n-pentyl acetate 989.66
    transcutol 2953.67
    n-heptanol 487.87
    ethylbenzene 664.91
    MIBK 1117.71
    2-propoxyethanol 1637.27
    tert-butanol 1306.02
    MTBE 1577.87
    2-butoxyethanol 704.41
    propionic acid 765.91
    o-xylene 938.35
    formic acid 111.18
    diethyl ether 2207.36
    m-xylene 1076.06
    p-xylene 799.15
    chlorobenzene 1790.89
    dimethyl carbonate 449.71
    n-octane 233.57
    formamide 213.55
    cyclopentanone 4482.21
    2-pentanone 2233.02
    anisole 1019.32
    cyclopentyl methyl ether 2968.97
    gamma-butyrolactone 3058.77
    1-methoxy-2-propanol 1110.05
    pyridine 3276.4
    3-pentanone 1702.1
    furfural 2372.59
    n-dodecane 126.08
    diethylene glycol 768.82
    diisopropyl ether 740.33
    tert-amyl alcohol 993.06
    acetylacetone 2084.03
    n-hexadecane 151.76
    acetophenone 951.52
    methyl propionate 1233.97
    isopentyl acetate 1757.2
    trichloroethylene 3741.36
    n-nonanol 470.74
    cyclohexanol 1846.0
    benzyl alcohol 666.98
    2-ethylhexanol 1035.78
    isooctanol 401.78
    dipropyl ether 2099.58
    1,2-dichlorobenzene 1315.24
    ethyl lactate 353.28
    propylene carbonate 1488.29
    n-methylformamide 810.43
    2-pentanol 850.43
    n-pentane 559.2
    1-propoxy-2-propanol 1555.16
    1-methoxy-2-propyl acetate 1564.41
    2-(2-methoxypropoxy) propanol 685.67
    mesitylene 731.28
    ε-caprolactone 2561.26
    p-cymene 642.66
    epichlorohydrin 2725.14
    1,1,1-trichloroethane 2632.48
    2-aminoethanol 302.84
    morpholine-4-carbaldehyde 2340.36
    sulfolane 3617.75
    2,2,4-trimethylpentane 194.39
    2-methyltetrahydrofuran 4157.72
    n-hexyl acetate 1220.38
    isooctane 196.13
    2-(2-butoxyethoxy)ethanol 957.08
    sec-butyl acetate 726.31
    tert-butyl acetate 1286.57
    decalin 385.15
    glycerin 300.33
    diglyme 2015.32
    acrylic acid 563.74
    isopropyl myristate 519.53
    n-butyric acid 1442.84
    acetyl acetate 970.24
    di(2-ethylhexyl) phthalate 379.78
    ethyl propionate 800.68
    nitromethane 1665.19
    1,2-diethoxyethane 2010.02
    benzonitrile 1381.5
    trioctyl phosphate 317.89
    1-bromopropane 1969.29
    gamma-valerolactone 3982.33
    n-decanol 362.24
    triethyl phosphate 482.21
    4-methyl-2-pentanol 452.76
    propionitrile 1229.44
    vinylene carbonate 1260.07
    1,1,2-trichlorotrifluoroethane 1330.3
    DMS 768.99
    cumene 369.67
    2-octanol 393.13
    2-hexanone 1385.34
    octyl acetate 596.31
    limonene 1343.58
    1,2-dimethoxyethane 1994.59
    ethyl orthosilicate 513.27
    tributyl phosphate 429.51
    diacetone alcohol 1054.08
    N,N-dimethylaniline 659.71
    acrylonitrile 1251.51
    aniline 1239.94
    1,3-propanediol 556.22
    bromobenzene 2225.3
    dibromomethane 2455.32
    1,1,2,2-tetrachloroethane 2803.3
    2-methyl-cyclohexyl acetate 962.87
    tetrabutyl urea 629.02
    diisobutyl methanol 682.69
    2-phenylethanol 882.93
    styrene 976.01
    dioctyl adipate 653.47
    dimethyl sulfate 718.07
    ethyl butyrate 1453.71
    methyl lactate 440.9
    butyl lactate 624.54
    diethyl carbonate 755.91
    propanediol butyl ether 648.16
    triethyl orthoformate 958.4
    p-tert-butyltoluene 661.79
    methyl 4-tert-butylbenzoate 665.58
    morpholine 3680.02
    tert-butylamine 901.1
    n-dodecanol 303.85
    dimethoxymethane 1679.05
    ethylene carbonate 1155.94
    cyrene 666.06
    2-ethoxyethyl acetate 1134.06
    2-ethylhexyl acetate 1513.07
    1,2,4-trichlorobenzene 1358.97
    4-methylpyridine 3084.11
    dibutyl ether 1362.17
    2,6-dimethyl-4-heptanol 682.69
    DEF 1886.85
    dimethyl isosorbide 1439.4
    tetrachloroethylene 1794.1
    eugenol 589.17
    triacetin 894.63
    span 80 786.51
    1,4-butanediol 250.36
    1,1-dichloroethane 2418.15
    2-methyl-1-pentanol 572.85
    methyl formate 730.54
    2-methyl-1-butanol 808.81
    n-decane 233.5
    butyronitrile 1566.49
    3,7-dimethyl-1-octanol 625.66
    1-chlorooctane 617.87
    1-chlorotetradecane 268.77
    n-nonane 275.79
    undecane 161.25
    tert-butylcyclohexane 290.54
    cyclooctane 600.46
    cyclopentanol 1629.19
    tetrahydropyran 5386.93
    tert-amyl methyl ether 1133.44
    2,5,8-trioxanonane 1277.03
    1-hexene 1151.98
    2-isopropoxyethanol 630.47
    2,2,2-trifluoroethanol 208.67
    methyl butyrate 1221.35

    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
Onion 8002-72-0 Allium cepa L., fam. Liliaceae 0.6%
Garlic (China) Allium sativum L., fam. Liliaceae 0.08%
Nira (Brazil) Allium tuberosum Rottl., fam. Liliaceae 1.2%
Adenocalymma alliaceum (Brazil) 1a leaf Adenocalymma alliaceum Miers, fam. Bignoniaceae 0.1%