S-Allylcysteine

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  • Identifiers

    CAS number
    21593-77-1

    Molecular formula
    C6H11NO2S

    SMILES
    C=CCSC[C@@H](C(=O)O)N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 63.15%
    Meaty 56.52%
    Onion 50.98%
    Roasted 50.98%
    Savory 45.28%
    Garlic 44.7%
    Alliaceous 41.24%
    Cooked 40.56%
    Sweet 34.33%
    Pungent 33.07%

     

    Flavor
    Roasted 41.73%
    Sulfurous 41.31%
    Cooked 37.52%
    Onion 35.84%
    Sulfury 34.67%
    Odorless 26.86%
    Garlic 25.69%
    Alliaceous 25.09%
    Mild 24.71%
    Cabbage 24.44%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.1

    pKa est.
    5.48 (weak acid)

    Molecular weight
    161.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    303°C

    Flash point

    • 139.1 ˚C est.

    Solubility expt.

    • Sparingly soluble in water
    • Slightly soluble (in ethanol)

  • Synonyms

    • S-allyl-L-cysteine
    • 21593-77-1
    • S-Allylcysteine
    • (R)-3-(Allylthio)-2-aminopropanoic acid
    • L-DEOXYALLIIN
    • S-Allyl cysteine
    • L-Cysteine, S-2-propenyl-
    • allyl-cysteine
    • DEOXYALLIIN
    • S-prop-2-en-1-yl-L-cysteine
    • S-2-propenyl-L-cysteine
    • CHEBI:74077
    • S-allyl-laevo-cysteine
    • MFCD00151975
    • 81R3X99M15
    • CCRIS 7667
    • FEMA NO. 4322
    • UNII-81R3X99M15
    • 3-(ALLYLTHIO)-L-ALANINE
    • DTXSID20894862
    • ALANINE, 3-(ALLYLTHIO)-
    • (2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid
    • S-(2-PROPENYL)-L-CYSTEINE
    • (R)-Allylthio-2-aminopropionic Acid
    • NSC 96449
    • NSC-96449
    • ALANINE, 3-(ALLYLTHIO)-, L-
    • L-CYSTEINE, S-2-PROPEN-1-YL-
    • (R)-ALLYLTHIO-2-AMINOPROPANOIC ACID
    • (2R)-3-(ALLYLTHIO)-2-AMINOPROPANOIC ACID
    • (2R)-2-AMINO-3-(PROP-2-EN-1-YLSULFANYL) PROPANOIC ACID
    • S-ALLYL-L-CYSTEINE (USP-RS)
    • S-ALLYL-L-CYSTEINE [USP-RS]
    • (+)-S-ALLYLCYSTEINE
    • NSC96449
    • s-allyl-cysteine
    • L-Cysteine, S-2-propen-1-yl
    • SCHEMBL119989
    • S-Allyl-L-cysteine (Standard)
    • CHEMBL2048654
    • DTXCID901324424
    • S-ALLYL-L-CYSTEINE [FHFI]
    • HY-W013573R
    • s4791
    • AKOS002683883
    • AKOS015839120
    • CCG-266290
    • CS-W014289
    • DS-3406
    • FA30192
    • HY-W013573
    • S-Allyl-L-cysteine, >=98% (HPLC)
    • (R)-3-(Allylthio)-2-aminopropanoicacid
    • AC-31029
    • DA-57639
    • A1468
    • F10957
    • S-ALLYL-L-CYSTEINE (CONSTITUENT OF GARLIC)
    • Q7387047
    • S-ALLYL-L-CYSTEINE (CONSTITUENT OF GARLIC) [DSC]
    • S-Allyl-L-cysteine, United States Pharmacopeia (USP) Reference Standard
    • I3L

  • Applications

    S-Allylcysteine (CAS 21593-77-1) is primarily used as a synthetic building block and a research reagent in sulfur-containing amino acid chemistry, enabling the preparation of allylthio and related organosulfur compounds for pharmaceutical and biochemical studies. It is also studied as a garlic-derived antioxidant ingredient and is used in some nutraceutical formulations or stability studies for functional foods and dietary supplements. In cosmetic and personal care applications, SAC may be evaluated as an antioxidant additive in formulations and as a source of sulfur-containing moieties, typically at the research or formulation stage and subject to regulation. Industrially, it can serve as an intermediate in the synthesis of advanced sulfur-containing compounds bearing allyl functionality. In laboratory settings, SAC can function as a soluble thiol reagent for redox studies and enzyme assays.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.36
    methanol 2.83
    isopropanol 0.16
    water 35.79
    ethyl acetate 0.23
    n-propanol 0.23
    acetone 0.68
    n-butanol 0.18
    acetonitrile 0.06
    DMF 3.62
    toluene 0.33
    isobutanol 0.26
    1,4-dioxane 0.36
    methyl acetate 0.16
    THF 1.42
    2-butanone 0.26
    n-pentanol 0.32
    sec-butanol 0.17
    n-hexane 0.05
    ethylene glycol 9.84
    NMP 51.05
    cyclohexane 0.12
    DMSO 43.78
    n-butyl acetate 1.18
    n-octanol 0.49
    chloroform 0.08
    n-propyl acetate 0.42
    acetic acid 13.81
    dichloromethane 0.09
    cyclohexanone 3.1
    propylene glycol 4.3
    isopropyl acetate 0.51
    DMAc 10.0
    2-ethoxyethanol 3.62
    isopentanol 0.56
    n-heptane 0.16
    ethyl formate 0.58
    1,2-dichloroethane 0.13
    n-hexanol 1.09
    2-methoxyethanol 5.01
    isobutyl acetate 0.41
    tetrachloromethane 0.14
    n-pentyl acetate 0.83
    transcutol 17.38
    n-heptanol 1.1
    ethylbenzene 0.32
    MIBK 1.15
    2-propoxyethanol 5.52
    tert-butanol 1.21
    MTBE 0.22
    2-butoxyethanol 4.41
    propionic acid 2.58
    o-xylene 1.0
    formic acid 49.06
    diethyl ether 0.04
    m-xylene 0.89
    p-xylene 0.5
    chlorobenzene 0.26
    dimethyl carbonate 0.74
    n-octane 0.06
    formamide 23.38
    cyclopentanone 4.02
    2-pentanone 0.41
    anisole 0.65
    cyclopentyl methyl ether 1.04
    gamma-butyrolactone 6.26
    1-methoxy-2-propanol 2.85
    pyridine 0.52
    3-pentanone 0.34
    furfural 13.61
    n-dodecane 0.04
    diethylene glycol 16.85
    diisopropyl ether 0.16
    tert-amyl alcohol 1.21
    acetylacetone 3.51
    n-hexadecane 0.05
    acetophenone 2.63
    methyl propionate 0.36
    isopentyl acetate 1.95
    trichloroethylene 0.36
    n-nonanol 0.58
    cyclohexanol 1.03
    benzyl alcohol 1.95
    2-ethylhexanol 1.29
    isooctanol 1.23
    dipropyl ether 0.35
    1,2-dichlorobenzene 0.61
    ethyl lactate 2.39
    propylene carbonate 4.96
    n-methylformamide 2.19
    2-pentanol 0.17
    n-pentane 0.02
    1-propoxy-2-propanol 4.28
    1-methoxy-2-propyl acetate 3.93
    2-(2-methoxypropoxy) propanol 9.49
    mesitylene 1.15
    ε-caprolactone 3.56
    p-cymene 1.12
    epichlorohydrin 1.24
    1,1,1-trichloroethane 0.14
    2-aminoethanol 6.49
    morpholine-4-carbaldehyde 16.05
    sulfolane 54.57
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 0.78
    n-hexyl acetate 0.96
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 9.52
    sec-butyl acetate 0.43
    tert-butyl acetate 1.92
    decalin 0.18
    glycerin 22.14
    diglyme 10.97
    acrylic acid 6.47
    isopropyl myristate 0.6
    n-butyric acid 2.21
    acetyl acetate 1.1
    di(2-ethylhexyl) phthalate 3.03
    ethyl propionate 0.38
    nitromethane 5.46
    1,2-diethoxyethane 0.69
    benzonitrile 0.74
    trioctyl phosphate 1.76
    1-bromopropane 0.04
    gamma-valerolactone 10.79
    n-decanol 0.53
    triethyl phosphate 2.13
    4-methyl-2-pentanol 0.58
    propionitrile 0.07
    vinylene carbonate 3.49
    1,1,2-trichlorotrifluoroethane 12.15
    DMS 1.75
    cumene 0.51
    2-octanol 0.5
    2-hexanone 0.56
    octyl acetate 0.85
    limonene 1.37
    1,2-dimethoxyethane 1.9
    ethyl orthosilicate 1.81
    tributyl phosphate 1.75
    diacetone alcohol 8.4
    N,N-dimethylaniline 1.57
    acrylonitrile 0.2
    aniline 0.76
    1,3-propanediol 3.55
    bromobenzene 0.21
    dibromomethane 0.07
    1,1,2,2-tetrachloroethane 0.43
    2-methyl-cyclohexyl acetate 3.23
    tetrabutyl urea 3.19
    diisobutyl methanol 1.43
    2-phenylethanol 2.92
    styrene 0.23
    dioctyl adipate 1.74
    dimethyl sulfate 6.04
    ethyl butyrate 1.1
    methyl lactate 4.39
    butyl lactate 3.63
    diethyl carbonate 0.91
    propanediol butyl ether 6.68
    triethyl orthoformate 1.4
    p-tert-butyltoluene 1.25
    methyl 4-tert-butylbenzoate 7.49
    morpholine 0.45
    tert-butylamine 0.44
    n-dodecanol 0.45
    dimethoxymethane 1.11
    ethylene carbonate 1.96
    cyrene 23.72
    2-ethoxyethyl acetate 1.84
    2-ethylhexyl acetate 1.34
    1,2,4-trichlorobenzene 1.11
    4-methylpyridine 0.58
    dibutyl ether 0.21
    2,6-dimethyl-4-heptanol 1.43
    DEF 1.33
    dimethyl isosorbide 21.34
    tetrachloroethylene 0.72
    eugenol 8.11
    triacetin 3.9
    span 80 9.12
    1,4-butanediol 2.76
    1,1-dichloroethane 0.04
    2-methyl-1-pentanol 0.82
    methyl formate 2.21
    2-methyl-1-butanol 0.42
    n-decane 0.06
    butyronitrile 0.07
    3,7-dimethyl-1-octanol 1.02
    1-chlorooctane 0.14
    1-chlorotetradecane 0.1
    n-nonane 0.05
    undecane 0.05
    tert-butylcyclohexane 0.18
    cyclooctane 0.13
    cyclopentanol 1.41
    tetrahydropyran 0.15
    tert-amyl methyl ether 0.39
    2,5,8-trioxanonane 14.23
    1-hexene 0.07
    2-isopropoxyethanol 2.49
    2,2,2-trifluoroethanol 7.38
    methyl butyrate 0.67

    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