1,2-Dithiolane-4-carboxylic acid

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  • Identifiers

    CAS number
    2224-02-4

    Molecular formula
    C4H6O2S2

    SMILES
    C1C(CSS1)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 65.02%
    Meaty 57.63%
    Roasted 50.55%
    Savory 37.82%
    Cooked 36.87%
    Onion 32.35%
    Odorless 29.26%
    Alliaceous 29.19%
    Garlic 28.43%
    Nutty 26.18%

     

    Flavor
    Roasted 32.67%
    Odorless 31.6%
    Cooked 28.06%
    Nutty 24.79%
    Taco 22.74%
    Sulfury 22.34%
    Bouillon 22.32%
    Sulfur 21.97%
    Scallion 21.34%
    Sulfurous 21.21%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    5.07 (weak acid)

    Molecular weight
    150.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    314°C

    Melting point expt.

    • 75.7 - 76.5 °C

    Flash point

    • 153.82 ˚C est.

  • Synonyms

    • Asparagusic acid
    • 2224-02-4
    • 1,2-DITHIOLANE-4-CARBOXYLIC ACID
    • dithiolane-4-carboxylic acid
    • VAD3XV509R
    • CHEBI:18091
    • DTXSID00176779
    • PH-800/21
    • RefChem:114680
    • DTXCID1099270
    • PH 800/21
    • 1,2-Dithiolane-4-carboxylicacid(6CI,7CI,8CI,9CI)
    • Asparagusicacid
    • [1,2]dithiolane-4-carboxylic acid
    • BRN 0112178
    • 1,2-DITHIOLANE-4-CARBOXYLICACID
    • UNII-VAD3XV509R
    • ASPARAGUSIC ACID [MI]
    • orb1309975
    • SCHEMBL2796676
    • CHEMBL3581910
    • CS-B0536
    • 1,2-Dithiolan-4-carbonsA currencyure
    • AKOS006277672
    • EBC-616539
    • BS-16096
    • HY-50730
    • ARACHIDONIC ACID TRIFLUOROMETHYLKETONE
    • C01892
    • D82957
    • 1,2-DITHIACYCLOPENTANE-4-CARBOXYLIC ACID
    • 5-19-07-00224 (Beilstein Handbook Reference)
    • F811922
    • Q312125
    • 2224-02-4

  • Applications

    1,2-Dithiolane-4-carboxylic acid (CAS 2224-02-4) is primarily used as an organic synthesis intermediate to access sulfur-containing dithiolane motifs and thioester derivatives; the carboxyl group enables esterification or amidation, making it a building block for polymer and coatings formulations (as a functional monomer or crosslinking modifier), and as a precursor for metal complexes or sulfur-containing ligands in materials chemistry and catalysis; owing to the redox-active disulfide motif, it can serve in dynamic covalent polymer networks or disulfide-exchange systems as a crosslinking component; depending on formulation and regulatory context, it may also be considered in fragrance chemistry as a sulfur-containing intermediate for aroma applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 42.71
    methanol 61.48
    isopropanol 26.77
    water 9.84
    ethyl acetate 17.19
    n-propanol 25.27
    acetone 38.41
    n-butanol 24.54
    acetonitrile 13.76
    DMF 105.41
    toluene 7.38
    isobutanol 19.53
    1,4-dioxane 47.56
    methyl acetate 23.08
    THF 71.87
    2-butanone 23.93
    n-pentanol 28.13
    sec-butanol 20.9
    n-hexane 1.16
    ethylene glycol 34.97
    NMP 118.27
    cyclohexane 1.54
    DMSO 110.74
    n-butyl acetate 27.21
    n-octanol 30.06
    chloroform 25.16
    n-propyl acetate 27.32
    acetic acid 68.91
    dichloromethane 21.63
    cyclohexanone 52.13
    propylene glycol 29.59
    isopropyl acetate 20.14
    DMAc 94.63
    2-ethoxyethanol 88.84
    isopentanol 28.33
    n-heptane 2.22
    ethyl formate 24.6
    1,2-dichloroethane 15.02
    n-hexanol 28.25
    2-methoxyethanol 91.93
    isobutyl acetate 22.17
    tetrachloromethane 5.6
    n-pentyl acetate 34.58
    transcutol 229.81
    n-heptanol 30.98
    ethylbenzene 7.62
    MIBK 30.08
    2-propoxyethanol 78.59
    tert-butanol 37.53
    MTBE 17.11
    2-butoxyethanol 76.18
    propionic acid 33.42
    o-xylene 10.72
    formic acid 74.8
    diethyl ether 10.23
    m-xylene 12.03
    p-xylene 11.14
    chlorobenzene 13.15
    dimethyl carbonate 18.71
    n-octane 1.64
    formamide 88.92
    cyclopentanone 74.24
    2-pentanone 25.38
    anisole 28.11
    cyclopentyl methyl ether 28.99
    gamma-butyrolactone 85.81
    1-methoxy-2-propanol 74.49
    pyridine 30.12
    3-pentanone 14.09
    furfural 108.65
    n-dodecane 1.9
    diethylene glycol 87.36
    diisopropyl ether 8.59
    tert-amyl alcohol 31.39
    acetylacetone 47.92
    n-hexadecane 2.11
    acetophenone 45.62
    methyl propionate 19.47
    isopentyl acetate 29.29
    trichloroethylene 40.54
    n-nonanol 27.8
    cyclohexanol 21.56
    benzyl alcohol 40.44
    2-ethylhexanol 20.85
    isooctanol 28.55
    dipropyl ether 13.77
    1,2-dichlorobenzene 20.15
    ethyl lactate 30.6
    propylene carbonate 53.63
    n-methylformamide 51.48
    2-pentanol 19.25
    n-pentane 1.17
    1-propoxy-2-propanol 57.46
    1-methoxy-2-propyl acetate 44.38
    2-(2-methoxypropoxy) propanol 69.55
    mesitylene 11.64
    ε-caprolactone 55.42
    p-cymene 12.18
    epichlorohydrin 69.01
    1,1,1-trichloroethane 13.95
    2-aminoethanol 46.02
    morpholine-4-carbaldehyde 130.9
    sulfolane 123.92
    2,2,4-trimethylpentane 1.75
    2-methyltetrahydrofuran 38.13
    n-hexyl acetate 39.78
    isooctane 2.03
    2-(2-butoxyethoxy)ethanol 97.25
    sec-butyl acetate 20.36
    tert-butyl acetate 31.01
    decalin 2.3
    glycerin 61.49
    diglyme 152.49
    acrylic acid 43.42
    isopropyl myristate 20.31
    n-butyric acid 36.2
    acetyl acetate 19.96
    di(2-ethylhexyl) phthalate 28.31
    ethyl propionate 17.65
    nitromethane 86.63
    1,2-diethoxyethane 43.09
    benzonitrile 32.24
    trioctyl phosphate 21.49
    1-bromopropane 5.38
    gamma-valerolactone 126.14
    n-decanol 21.49
    triethyl phosphate 18.44
    4-methyl-2-pentanol 20.74
    propionitrile 10.08
    vinylene carbonate 53.51
    1,1,2-trichlorotrifluoroethane 78.76
    DMS 30.27
    cumene 9.51
    2-octanol 24.39
    2-hexanone 31.33
    octyl acetate 25.57
    limonene 13.89
    1,2-dimethoxyethane 87.39
    ethyl orthosilicate 17.75
    tributyl phosphate 21.96
    diacetone alcohol 58.06
    N,N-dimethylaniline 31.27
    acrylonitrile 19.01
    aniline 19.12
    1,3-propanediol 51.59
    bromobenzene 10.64
    dibromomethane 12.41
    1,1,2,2-tetrachloroethane 35.92
    2-methyl-cyclohexyl acetate 31.9
    tetrabutyl urea 32.4
    diisobutyl methanol 17.36
    2-phenylethanol 42.91
    styrene 8.16
    dioctyl adipate 31.67
    dimethyl sulfate 44.02
    ethyl butyrate 22.93
    methyl lactate 34.0
    butyl lactate 42.26
    diethyl carbonate 16.87
    propanediol butyl ether 84.74
    triethyl orthoformate 21.61
    p-tert-butyltoluene 12.29
    methyl 4-tert-butylbenzoate 59.68
    morpholine 53.46
    tert-butylamine 19.33
    n-dodecanol 16.41
    dimethoxymethane 52.12
    ethylene carbonate 38.27
    cyrene 82.42
    2-ethoxyethyl acetate 48.87
    2-ethylhexyl acetate 22.98
    1,2,4-trichlorobenzene 25.38
    4-methylpyridine 30.66
    dibutyl ether 18.15
    2,6-dimethyl-4-heptanol 17.36
    DEF 35.47
    dimethyl isosorbide 101.01
    tetrachloroethylene 28.69
    eugenol 66.26
    triacetin 54.61
    span 80 60.26
    1,4-butanediol 37.97
    1,1-dichloroethane 10.47
    2-methyl-1-pentanol 28.33
    methyl formate 44.99
    2-methyl-1-butanol 21.8
    n-decane 2.78
    butyronitrile 14.18
    3,7-dimethyl-1-octanol 27.37
    1-chlorooctane 9.97
    1-chlorotetradecane 5.25
    n-nonane 2.35
    undecane 2.25
    tert-butylcyclohexane 2.59
    cyclooctane 1.25
    cyclopentanol 28.0
    tetrahydropyran 21.21
    tert-amyl methyl ether 16.44
    2,5,8-trioxanonane 113.36
    1-hexene 3.98
    2-isopropoxyethanol 65.54
    2,2,2-trifluoroethanol 46.71
    methyl butyrate 28.09

    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