Thiodiglycolic acid

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  • Identifiers

    CAS number
    123-93-3

    Molecular formula
    C4H6O4S

    SMILES
    C(C(=O)O)SCC(=O)O

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Sulfurous 69.77%
    Meaty 50.42%
    Savory 43.0%
    Roasted 40.33%
    Cooked 32.26%
    Onion 30.11%
    Cheesy 29.6%
    Alliaceous 28.01%
    Odorless 26.78%
    Garlic 25.79%

    Scent© AI

  • Properties

    XLogP3-AA
    0.1

    Molecular weight
    150.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    369°C

    Melting point expt.

    • 129 °C

    Flash point est.
    177.54 ˚C

    Solubility expt.

    • Very soluble in ethanol, soluble in benzene
    • In water, 4X10+5 mg/l @ 25 deg
    • 400 mg/mL at 25 °C

  • Synonyms

    • Thiodiglycolic acid
    • 123-93-3
    • 2,2'-Thiodiacetic acid
    • Thiodiacetic acid
    • Acetic acid, 2,2'-thiobis-
    • THIODIGLYCOLLIC ACID
    • Mercaptodiacetic acid
    • Thiodi(acetic acid)
    • Dicarboxymethyl sulfide
    • 2,2'-Thiodiglycolic acid
    • 2-(carboxymethylsulfanyl)acetic acid
    • TDGA
    • (Carboxymethylthio)acetic acid
    • Acetic acid, thiodi-
    • 2,2'-Thiodiethanoic acid
    • USAF E-2
    • USAF CB-36
    • 2,2'-Thiobisacetic acid
    • 2-[(carboxymethyl)sulfanyl]acetic acid
    • NSC 28743
    • A 6402
    • HSDB 2707
    • NSC28743
    • EINECS 204-663-9
    • NSC-28743
    • BRN 1764392
    • 483M3RG5GW
    • CHEBI:35012
    • AI3-25085
    • Dimethylsulfide-alpha-alpha'-dicarboxylic acid
    • 2,2'-sulfanediyldiacetic acid
    • DTXSID1051432
    • THIODIGLYCOLIC ACID [MI]
    • EC 204-663-9
    • THIODIGLYCOLLIC ACID [HSDB]
    • 4-03-00-00612 (Beilstein Handbook Reference)
    • .beta.,.beta.'-Thiodiglycolic acid
    • 2,2'-THIOBIS(ACETIC ACID)
    • Acetic acid,2'-thiobis-
    • WLN: QV1S1VQ
    • 2,2'-Thiobis[acetic acid]
    • Dimethylsulfide-.alpha.,.alpha.'-dicarboxylic acid
    • 2-((carboxymethyl)sulfanyl)acetic acid
    • MFCD00004359
    • UNII-483M3RG5GW
    • Acetic acid, thiodi
    • 2,2'-Thiobis
    • 3-Thiapentanedioic acid
    • 2,2'Thiobisacetic acid
    • Bis(carboxymethyl)sulfide
    • 2,2'Thiodiethanoic acid
    • 2,2'Thiodiglycolic acid
    • ThiodiglycolsA currencyure
    • Acetic acid, 2,2'thiobis
    • NCIStruc1_001632
    • NCIStruc2_000011
    • SCHEMBL144220
    • alpha,alpha'-Dicarboxylic acid
    • beta,beta'-Thiodiglycolic acid
    • 2,2'-Thio-bis(acetic acid)
    • (carboxymethylthio) acetic acid
    • CHEMBL1570500
    • DTXCID0030033
    • 2,2'-Thiodiacetic acid, 98%
    • THIODIGLYCOLIC ACID [INCI]
    • NCI28743
    • NSC40469
    • STR01756
    • CCG-37662
    • NCGC00013355
    • NSC-40469
    • STL453655
    • AKOS000120451
    • AT13116
    • CS-W013299
    • NCGC00013355-02
    • NCGC00096472-01
    • Dimethylsulfidealphaalpha'dicarboxylic acid
    • NCI60_002355
    • NS00005286
    • T0203
    • T1248
    • EN300-20528
    • 2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid
    • Q15632885
    • F0001-0373
    • Z104478584
    • InChI=1/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8
    • 204-663-9
    • 9X6

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 182.68
    methanol 345.72
    isopropanol 119.18
    water 753.72
    ethyl acetate 63.84
    n-propanol 124.43
    acetone 205.54
    n-butanol 72.93
    acetonitrile 83.25
    DMF 1123.65
    toluene 7.88
    isobutanol 66.48
    1,4-dioxane 220.0
    methyl acetate 87.06
    THF 299.63
    2-butanone 85.38
    n-pentanol 44.6
    sec-butanol 61.67
    n-hexane 2.86
    ethylene glycol 342.47
    NMP 845.27
    cyclohexane 3.57
    DMSO 682.2
    n-butyl acetate 33.44
    n-octanol 45.15
    chloroform 5.38
    n-propyl acetate 43.76
    acetic acid 280.83
    dichloromethane 12.8
    cyclohexanone 103.67
    propylene glycol 244.34
    isopropyl acetate 38.28
    DMAc 671.73
    2-ethoxyethanol 220.43
    isopentanol 40.01
    n-heptane 4.84
    ethyl formate 82.26
    1,2-dichloroethane 20.65
    n-hexanol 37.02
    2-methoxyethanol 459.67
    isobutyl acetate 20.79
    tetrachloromethane 1.39
    n-pentyl acetate 39.25
    transcutol 371.93
    n-heptanol 34.11
    ethylbenzene 4.71
    MIBK 35.14
    2-propoxyethanol 194.29
    tert-butanol 92.06
    MTBE 30.12
    2-butoxyethanol 121.93
    propionic acid 203.28
    o-xylene 10.23
    formic acid 438.61
    diethyl ether 40.14
    m-xylene 8.86
    p-xylene 6.26
    chlorobenzene 6.21
    dimethyl carbonate 122.44
    n-octane 2.45
    formamide 544.86
    cyclopentanone 199.19
    2-pentanone 70.41
    anisole 24.01
    cyclopentyl methyl ether 83.11
    gamma-butyrolactone 350.01
    1-methoxy-2-propanol 350.33
    pyridine 64.53
    3-pentanone 54.68
    furfural 246.13
    n-dodecane 2.35
    diethylene glycol 262.55
    diisopropyl ether 11.53
    tert-amyl alcohol 52.11
    acetylacetone 100.75
    n-hexadecane 2.47
    acetophenone 41.86
    methyl propionate 126.9
    isopentyl acetate 21.37
    trichloroethylene 19.02
    n-nonanol 40.1
    cyclohexanol 55.35
    benzyl alcohol 44.27
    2-ethylhexanol 17.71
    isooctanol 21.43
    dipropyl ether 34.38
    1,2-dichlorobenzene 6.52
    ethyl lactate 79.26
    propylene carbonate 123.64
    n-methylformamide 509.15
    2-pentanol 41.38
    n-pentane 3.82
    1-propoxy-2-propanol 126.44
    1-methoxy-2-propyl acetate 75.47
    2-(2-methoxypropoxy) propanol 130.62
    mesitylene 7.04
    ε-caprolactone 129.83
    p-cymene 6.98
    epichlorohydrin 165.61
    1,1,1-trichloroethane 5.32
    2-aminoethanol 347.67
    morpholine-4-carbaldehyde 663.93
    sulfolane 427.61
    2,2,4-trimethylpentane 1.67
    2-methyltetrahydrofuran 102.41
    n-hexyl acetate 55.03
    isooctane 1.25
    2-(2-butoxyethoxy)ethanol 192.92
    sec-butyl acetate 21.41
    tert-butyl acetate 37.82
    decalin 1.97
    glycerin 457.82
    diglyme 255.99
    acrylic acid 255.74
    isopropyl myristate 21.88
    n-butyric acid 115.01
    acetyl acetate 37.3
    di(2-ethylhexyl) phthalate 30.06
    ethyl propionate 52.45
    nitromethane 377.4
    1,2-diethoxyethane 58.36
    benzonitrile 25.21
    trioctyl phosphate 29.4
    1-bromopropane 7.86
    gamma-valerolactone 386.39
    n-decanol 30.12
    triethyl phosphate 23.58
    4-methyl-2-pentanol 18.74
    propionitrile 51.73
    vinylene carbonate 109.48
    1,1,2-trichlorotrifluoroethane 177.45
    DMS 65.88
    cumene 4.9
    2-octanol 23.42
    2-hexanone 35.04
    octyl acetate 35.6
    limonene 10.27
    1,2-dimethoxyethane 205.82
    ethyl orthosilicate 21.29
    tributyl phosphate 29.71
    diacetone alcohol 96.3
    N,N-dimethylaniline 31.21
    acrylonitrile 95.24
    aniline 35.23
    1,3-propanediol 234.12
    bromobenzene 3.25
    dibromomethane 6.69
    1,1,2,2-tetrachloroethane 19.02
    2-methyl-cyclohexyl acetate 25.28
    tetrabutyl urea 58.34
    diisobutyl methanol 12.53
    2-phenylethanol 33.78
    styrene 5.02
    dioctyl adipate 43.27
    dimethyl sulfate 216.72
    ethyl butyrate 35.39
    methyl lactate 204.55
    butyl lactate 73.81
    diethyl carbonate 23.72
    propanediol butyl ether 170.43
    triethyl orthoformate 31.19
    p-tert-butyltoluene 7.33
    methyl 4-tert-butylbenzoate 79.02
    morpholine 298.87
    tert-butylamine 37.89
    n-dodecanol 22.96
    dimethoxymethane 381.75
    ethylene carbonate 89.14
    cyrene 164.5
    2-ethoxyethyl acetate 70.44
    2-ethylhexyl acetate 16.99
    1,2,4-trichlorobenzene 9.49
    4-methylpyridine 52.27
    dibutyl ether 24.6
    2,6-dimethyl-4-heptanol 12.53
    DEF 173.3
    dimethyl isosorbide 166.7
    tetrachloroethylene 11.9
    eugenol 91.68
    triacetin 94.14
    span 80 135.34
    1,4-butanediol 111.44
    1,1-dichloroethane 9.45
    2-methyl-1-pentanol 23.45
    methyl formate 328.71
    2-methyl-1-butanol 42.4
    n-decane 3.6
    butyronitrile 37.87
    3,7-dimethyl-1-octanol 22.63
    1-chlorooctane 9.96
    1-chlorotetradecane 5.28
    n-nonane 3.42
    undecane 2.83
    tert-butylcyclohexane 1.71
    cyclooctane 2.25
    cyclopentanol 107.32
    tetrahydropyran 78.18
    tert-amyl methyl ether 28.78
    2,5,8-trioxanonane 221.33
    1-hexene 6.71
    2-isopropoxyethanol 110.67
    2,2,2-trifluoroethanol 174.96
    methyl butyrate 61.57

    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