Dihydroasparagusic acid

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  • Identifiers

    CAS number
    7634-96-0

    Molecular formula
    C4H8O2S2

    SMILES
    C(C(CS)C(=O)O)S

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 86.17%
    Meaty 72.34%
    Roasted 53.36%
    Savory 49.0%
    Onion 48.69%
    Tropical 41.08%
    Garlic 40.94%
    Alliaceous 39.66%
    Cheesy 39.04%
    Cooked 36.32%

     

    Flavor
    Odorless 52.27%
    Sulfury 38.13%
    Sulfurous 34.95%
    Mild 30.92%
    Roasted 25.7%
    Cooked 24.96%
    Yeast 22.36%
    Sweet-like 21.93%
    Onion 21.82%
    Acidic 21.21%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    6.74 (neutral)

    Molecular weight
    152.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    286°C

    Melting point expt.

    • 59.5 - 60.5 °C

    Flash point

    • 120.94 ˚C est.

  • Synonyms

    • 7634-96-0
    • 3-Sulfanyl-2-(sulfanylmethyl)propanoic acid
    • Dihydroasparagusic acid
    • B9JNH9G488
    • DTXSID401313725
    • RefChem:133724
    • DTXCID401743536
    • 3-mercapto-2-(mercaptomethyl)propanoic acid
    • Propionic acid, 3-mercapto-2-(mercaptomethyl)-
    • 1,3-dimercapto-2-carboxypropane
    • 3-mercapto-2-mercaptomethylpropanoic acid
    • Propanoic acid, 3-mercapto-2-(mercaptomethyl)-
    • 3-Mercapto-2-[mercaptomethyl]propionic acid
    • 3-Mercapto-2-mercaptomethylpropanoate
    • Asparagusic acid, dihydro-; Dihydroasparagusic acid; beta,beta'-Dimercaptoisobutyric acid
    • UNII-B9JNH9G488
    • SCHEMBL350816
    • b,b'-Dimercaptoisobutyric acid
    • CHEBI:17919
    • KRHAHEQEKNJCSD-UHFFFAOYSA-N
    • CS-M3522
    • beta,beta'-Dimercaptoisobutyric acid
    • MFCD20638336
    • AKOS037650625
    • CS-15083
    • 3-mercapto-2-(mercaptomethyl)propanoicacid
    • 3-mercapto-2-(mercaptomethyl)-propanoic acid
    • 3-mercapto-2-(mercapto-methyl)-propionic acid
    • 3-Sulfanyl-2-(sulfanylmethyl)propanoic acid #
    • C04371
    • C13040
    • .BETA.,.BETA.'-DIMERCAPTOISOBUTYRIC ACID
    • F790252
    • Q27102722
    • Asparagusic acid, dihydro-; Dihydroasparagusic acid; ,'-Dimercaptoisobutyric acid
    • 7634-96-0

  • Applications

    Dihydroasparagusic acid, CAS 7634-96-0, is considered a sulfur-containing building block in organic synthesis and may serve as an intermediate for the preparation of sulfur-containing heterocycles and related derivatives. In fragrance and cosmetics, it is often evaluated as an odorant scaffold or fragrance precursor for perfumery and personal care research. In polymer and plastics chemistry, it can function as a building block for polymers bearing sulfhydryl/disulfide functionality, enabling specialty materials. In pharmaceutical research, it is evaluated as a structural lead for sulfur-containing compounds and SAR exploration. It may also be considered for cleaning or consumer products as an aroma-related additive or intermediate, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 73.84
    methanol 141.54
    isopropanol 37.29
    water 30.26
    ethyl acetate 10.44
    n-propanol 33.74
    acetone 73.84
    n-butanol 23.4
    acetonitrile 7.18
    DMF 145.56
    toluene 1.79
    isobutanol 17.91
    1,4-dioxane 37.84
    methyl acetate 12.58
    THF 83.19
    2-butanone 19.28
    n-pentanol 23.33
    sec-butanol 16.49
    n-hexane 1.65
    ethylene glycol 68.07
    NMP 155.47
    cyclohexane 1.3
    DMSO 297.21
    n-butyl acetate 14.99
    n-octanol 18.72
    chloroform 5.9
    n-propyl acetate 13.08
    acetic acid 106.69
    dichloromethane 6.94
    cyclohexanone 40.01
    propylene glycol 36.71
    isopropyl acetate 10.95
    DMAc 85.41
    2-ethoxyethanol 66.57
    isopentanol 19.47
    n-heptane 1.89
    ethyl formate 17.05
    1,2-dichloroethane 8.65
    n-hexanol 24.69
    2-methoxyethanol 112.18
    isobutyl acetate 9.08
    tetrachloromethane 2.84
    n-pentyl acetate 19.96
    transcutol 156.55
    n-heptanol 20.54
    ethylbenzene 2.48
    MIBK 19.64
    2-propoxyethanol 59.66
    tert-butanol 42.95
    MTBE 10.38
    2-butoxyethanol 45.81
    propionic acid 36.45
    o-xylene 3.71
    formic acid 113.54
    diethyl ether 9.55
    m-xylene 4.33
    p-xylene 3.61
    chlorobenzene 4.02
    dimethyl carbonate 8.31
    n-octane 1.24
    formamide 120.93
    cyclopentanone 64.15
    2-pentanone 22.07
    anisole 9.46
    cyclopentyl methyl ether 21.29
    gamma-butyrolactone 80.56
    1-methoxy-2-propanol 65.53
    pyridine 12.89
    3-pentanone 11.37
    furfural 71.34
    n-dodecane 1.13
    diethylene glycol 80.73
    diisopropyl ether 5.23
    tert-amyl alcohol 22.48
    acetylacetone 40.54
    n-hexadecane 1.21
    acetophenone 18.64
    methyl propionate 11.92
    isopentyl acetate 14.95
    trichloroethylene 14.37
    n-nonanol 17.69
    cyclohexanol 17.97
    benzyl alcohol 17.39
    2-ethylhexanol 13.9
    isooctanol 16.64
    dipropyl ether 10.48
    1,2-dichlorobenzene 6.34
    ethyl lactate 15.94
    propylene carbonate 29.89
    n-methylformamide 63.79
    2-pentanol 13.69
    n-pentane 1.47
    1-propoxy-2-propanol 39.64
    1-methoxy-2-propyl acetate 24.39
    2-(2-methoxypropoxy) propanol 46.54
    mesitylene 4.77
    ε-caprolactone 37.03
    p-cymene 5.17
    epichlorohydrin 40.76
    1,1,1-trichloroethane 5.13
    2-aminoethanol 68.84
    morpholine-4-carbaldehyde 104.21
    sulfolane 146.5
    2,2,4-trimethylpentane 1.13
    2-methyltetrahydrofuran 32.31
    n-hexyl acetate 25.33
    isooctane 1.34
    2-(2-butoxyethoxy)ethanol 67.37
    sec-butyl acetate 8.5
    tert-butyl acetate 18.75
    decalin 1.46
    glycerin 72.79
    diglyme 98.98
    acrylic acid 44.66
    isopropyl myristate 11.87
    n-butyric acid 32.61
    acetyl acetate 11.84
    di(2-ethylhexyl) phthalate 19.13
    ethyl propionate 9.63
    nitromethane 87.77
    1,2-diethoxyethane 25.92
    benzonitrile 10.35
    trioctyl phosphate 14.72
    1-bromopropane 3.28
    gamma-valerolactone 87.24
    n-decanol 13.48
    triethyl phosphate 10.0
    4-methyl-2-pentanol 12.32
    propionitrile 4.93
    vinylene carbonate 23.85
    1,1,2-trichlorotrifluoroethane 57.56
    DMS 16.77
    cumene 3.74
    2-octanol 13.2
    2-hexanone 18.29
    octyl acetate 16.22
    limonene 7.51
    1,2-dimethoxyethane 63.02
    ethyl orthosilicate 9.37
    tributyl phosphate 15.29
    diacetone alcohol 42.88
    N,N-dimethylaniline 13.02
    acrylonitrile 8.8
    aniline 8.56
    1,3-propanediol 66.32
    bromobenzene 2.46
    dibromomethane 4.98
    1,1,2,2-tetrachloroethane 14.06
    2-methyl-cyclohexyl acetate 17.54
    tetrabutyl urea 24.56
    diisobutyl methanol 10.74
    2-phenylethanol 21.31
    styrene 2.4
    dioctyl adipate 21.59
    dimethyl sulfate 27.79
    ethyl butyrate 12.06
    methyl lactate 23.37
    butyl lactate 25.98
    diethyl carbonate 7.46
    propanediol butyl ether 50.63
    triethyl orthoformate 10.48
    p-tert-butyltoluene 5.5
    methyl 4-tert-butylbenzoate 35.44
    morpholine 43.13
    tert-butylamine 19.2
    n-dodecanol 10.41
    dimethoxymethane 51.42
    ethylene carbonate 17.51
    cyrene 54.77
    2-ethoxyethyl acetate 29.69
    2-ethylhexyl acetate 11.34
    1,2,4-trichlorobenzene 9.13
    4-methylpyridine 10.88
    dibutyl ether 10.25
    2,6-dimethyl-4-heptanol 10.74
    DEF 30.11
    dimethyl isosorbide 69.4
    tetrachloroethylene 14.58
    eugenol 40.66
    triacetin 32.18
    span 80 46.89
    1,4-butanediol 36.81
    1,1-dichloroethane 3.76
    2-methyl-1-pentanol 17.54
    methyl formate 44.35
    2-methyl-1-butanol 14.56
    n-decane 1.68
    butyronitrile 6.71
    3,7-dimethyl-1-octanol 16.04
    1-chlorooctane 6.03
    1-chlorotetradecane 3.14
    n-nonane 1.51
    undecane 1.34
    tert-butylcyclohexane 1.61
    cyclooctane 0.84
    cyclopentanol 31.79
    tetrahydropyran 16.62
    tert-amyl methyl ether 9.71
    2,5,8-trioxanonane 80.92
    1-hexene 3.71
    2-isopropoxyethanol 39.04
    2,2,2-trifluoroethanol 44.93
    methyl butyrate 15.36

    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