Allicin

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  • Identifiers

    CAS number
    539-86-6

    Molecular formula
    C6H10OS2

    SMILES
    C=CCSS(=O)CC=C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Onion 77.23%
    Garlic 73.48%
    Sulfurous 67.7%
    Alliaceous 65.01%
    Pungent 59.17%
    Roasted 43.91%
    Cooked 41.2%
    Radish 40.85%
    Savory 38.59%
    Sweet 34.03%

    Scent© AI

  • Properties

    XLogP3-AA
    1.3

    Molecular weight
    162.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    255°C

    Melting point expt.

    • 25 °C

    Flash point est.
    114.9 ˚C

    Solubility expt.

    • 24 mg/mL at 10 °C

  • Synonyms

    • Allicin
    • 539-86-6
    • Diallyl thiosulfinate
    • S-allyl prop-2-ene-1-sulfinothioate
    • Diallyldisulfid-S-oxid
    • 2-Propene-1-sulfinothioic acid, S-2-propenyl ester
    • Thio-2-propene-1-sulfinic acid S-allyl ester
    • Allylthiosulphinic acid allyl ester
    • DADSO
    • S-Allyl acrylo-1-sulphinothioate
    • C6H10OS2
    • CCRIS 9053
    • S-allyl 2-propene-1-sulfinothioate
    • EINECS 208-727-7
    • UNII-3C39BY17Y6
    • BRN 1752823
    • 3-prop-2-enylsulfinylsulfanylprop-1-ene
    • 2-Propene-1-sulfinothioic acid S-2-propenyl ester
    • CHEBI:28411
    • 3C39BY17Y6
    • 2-Propene-1-sulfinic acid, thio-, S-allyl ester
    • CHEMBL359965
    • DTXSID6043707
    • 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
    • 4-04-00-00007 (Beilstein Handbook Reference)
    • S-prop-2-en-1-yl prop-2-ene-1-sulfinothioate
    • S-2-PROPEN-1-YL 2-PROPENE-1-SULFINOTHIOATE
    • allimin
    • diallyl disulfide-oxide
    • allylthiosulfinate
    • Allicin kit
    • 3-allylsulfinylsulfanylprop-1-ene
    • MFCD00468100
    • Allicin, tech. grade
    • Diallyldisulfid-S-oxide
    • Allicin (not validated)
    • Dianyctrsnlgide;Allisatin
    • ALLICIN [MI]
    • ALLICIN [WHO-DD]
    • ALLICIN(TECH GRADE)
    • SCHEMBL2920
    • 2-propene-1-sulfinothioic acid
    • Allicin (Allyl-S(O)S-Allyl)
    • GTPL2419
    • DTXCID4023707
    • 3-allylsulfinylsulfanyl-prop-1-ene
    • BCP08391
    • HY-N0315
    • BDBM50240948
    • NSC707388
    • s3860
    • AKOS006282482
    • ALLICIN (CONSTITUENT OF GARLIC)
    • CCG-266298
    • DB11780
    • FD10435
    • NSC-707388
    • AC-34150
    • XA176305
    • DB-095732
    • CS-0008813
    • NS00032908
    • NS00115953
    • ALLICIN (CONSTITUENT OF GARLIC) [DSC]
    • C07600
    • EN300-217463
    • S-2-Propenyl 2-propene-1-sulfinothioate, 9CI
    • Q409641
    • BRD-A60402836-001-01-0
    • 2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9CI)
    • Diallyl thiosulfinate and Allylthiosulphinic acid allyl ester
    • Diallyldisulfid-S-oxid, 3-prop-2-enylsulfinylsulfanylprop-1-ene
    • 208-727-7

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 197.07
    methanol 297.69
    isopropanol 155.7
    water 4.47
    ethyl acetate 133.88
    n-propanol 171.21
    acetone 259.1
    n-butanol 163.28
    acetonitrile 186.5
    DMF 654.47
    toluene 146.99
    isobutanol 138.47
    1,4-dioxane 347.3
    methyl acetate 183.45
    THF 418.06
    2-butanone 225.13
    n-pentanol 134.93
    sec-butanol 162.06
    n-hexane 31.8
    ethylene glycol 110.68
    NMP 626.73
    cyclohexane 86.94
    DMSO 542.2
    n-butyl acetate 179.68
    n-octanol 134.21
    chloroform 490.1
    n-propyl acetate 134.83
    acetic acid 257.07
    dichloromethane 339.74
    cyclohexanone 454.04
    propylene glycol 121.32
    isopropyl acetate 100.52
    DMAc 465.17
    2-ethoxyethanol 210.09
    isopentanol 131.52
    n-heptane 44.45
    ethyl formate 140.56
    1,2-dichloroethane 241.08
    n-hexanol 185.6
    2-methoxyethanol 315.43
    isobutyl acetate 100.86
    tetrachloromethane 98.15
    n-pentyl acetate 134.38
    transcutol 591.89
    n-heptanol 109.18
    ethylbenzene 96.31
    MIBK 131.98
    2-propoxyethanol 281.13
    tert-butanol 184.77
    MTBE 139.05
    2-butoxyethanol 172.15
    propionic acid 201.57
    o-xylene 132.89
    formic acid 106.23
    diethyl ether 128.4
    m-xylene 118.97
    p-xylene 116.71
    chlorobenzene 213.74
    dimethyl carbonate 92.34
    n-octane 21.33
    formamide 153.93
    cyclopentanone 461.16
    2-pentanone 182.17
    anisole 191.28
    cyclopentyl methyl ether 225.88
    gamma-butyrolactone 437.08
    1-methoxy-2-propanol 247.12
    pyridine 335.58
    3-pentanone 157.23
    furfural 503.16
    n-dodecane 19.09
    diethylene glycol 266.63
    diisopropyl ether 55.88
    tert-amyl alcohol 174.55
    acetylacetone 219.91
    n-hexadecane 21.83
    acetophenone 224.95
    methyl propionate 148.27
    isopentyl acetate 161.19
    trichloroethylene 484.05
    n-nonanol 119.05
    cyclohexanol 252.65
    benzyl alcohol 176.26
    2-ethylhexanol 138.41
    isooctanol 93.57
    dipropyl ether 128.29
    1,2-dichlorobenzene 230.62
    ethyl lactate 117.46
    propylene carbonate 263.08
    n-methylformamide 256.47
    2-pentanol 119.78
    n-pentane 34.56
    1-propoxy-2-propanol 228.04
    1-methoxy-2-propyl acetate 192.14
    2-(2-methoxypropoxy) propanol 207.83
    mesitylene 92.69
    ε-caprolactone 328.06
    p-cymene 93.9
    epichlorohydrin 348.13
    1,1,1-trichloroethane 246.63
    2-aminoethanol 151.85
    morpholine-4-carbaldehyde 555.91
    sulfolane 617.28
    2,2,4-trimethylpentane 24.71
    2-methyltetrahydrofuran 306.08
    n-hexyl acetate 193.24
    isooctane 19.02
    2-(2-butoxyethoxy)ethanol 252.9
    sec-butyl acetate 98.25
    tert-butyl acetate 132.49
    decalin 45.45
    glycerin 184.78
    diglyme 407.66
    acrylic acid 225.18
    isopropyl myristate 93.56
    n-butyric acid 216.78
    acetyl acetate 109.1
    di(2-ethylhexyl) phthalate 102.35
    ethyl propionate 110.59
    nitromethane 376.88
    1,2-diethoxyethane 187.94
    benzonitrile 258.39
    trioctyl phosphate 77.65
    1-bromopropane 150.47
    gamma-valerolactone 540.41
    n-decanol 94.66
    triethyl phosphate 98.07
    4-methyl-2-pentanol 78.81
    propionitrile 182.54
    vinylene carbonate 277.5
    1,1,2-trichlorotrifluoroethane 349.47
    DMS 157.1
    cumene 78.91
    2-octanol 90.96
    2-hexanone 167.83
    octyl acetate 114.67
    limonene 145.11
    1,2-dimethoxyethane 322.94
    ethyl orthosilicate 95.29
    tributyl phosphate 90.54
    diacetone alcohol 190.17
    N,N-dimethylaniline 160.07
    acrylonitrile 250.83
    aniline 174.39
    1,3-propanediol 176.82
    bromobenzene 205.83
    dibromomethane 257.43
    1,1,2,2-tetrachloroethane 431.87
    2-methyl-cyclohexyl acetate 158.82
    tetrabutyl urea 138.58
    diisobutyl methanol 93.19
    2-phenylethanol 195.77
    styrene 120.16
    dioctyl adipate 131.62
    dimethyl sulfate 179.21
    ethyl butyrate 138.59
    methyl lactate 155.8
    butyl lactate 151.51
    diethyl carbonate 101.93
    propanediol butyl ether 229.36
    triethyl orthoformate 115.79
    p-tert-butyltoluene 91.17
    methyl 4-tert-butylbenzoate 200.61
    morpholine 384.72
    tert-butylamine 125.84
    n-dodecanol 77.77
    dimethoxymethane 233.38
    ethylene carbonate 205.11
    cyrene 235.96
    2-ethoxyethyl acetate 156.29
    2-ethylhexyl acetate 137.15
    1,2,4-trichlorobenzene 272.55
    4-methylpyridine 320.13
    dibutyl ether 122.5
    2,6-dimethyl-4-heptanol 93.19
    DEF 260.66
    dimethyl isosorbide 333.58
    tetrachloroethylene 298.55
    eugenol 207.82
    triacetin 211.1
    span 80 212.15
    1,4-butanediol 104.19
    1,1-dichloroethane 227.28
    2-methyl-1-pentanol 120.83
    methyl formate 204.69
    2-methyl-1-butanol 134.75
    n-decane 29.59
    butyronitrile 187.76
    3,7-dimethyl-1-octanol 128.55
    1-chlorooctane 94.46
    1-chlorotetradecane 47.1
    n-nonane 29.2
    undecane 22.93
    tert-butylcyclohexane 37.91
    cyclooctane 34.17
    cyclopentanol 251.31
    tetrahydropyran 319.27
    tert-amyl methyl ether 133.51
    2,5,8-trioxanonane 309.25
    1-hexene 86.17
    2-isopropoxyethanol 155.62
    2,2,2-trifluoroethanol 121.2
    methyl butyrate 165.35

    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