Thiodipropionic Acid

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  • Identifiers

    CAS number
    111-17-1

    Molecular formula
    C6H10O4S

    SMILES
    C(CSCCC(=O)O)C(=O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 77.17%
    Meaty 60.87%
    Roasted 48.3%
    Savory 47.23%
    Cheesy 42.41%
    Tropical 35.69%
    Cooked 34.44%
    Onion 31.78%
    Alliaceous 29.22%
    Garlic 28.84%

     

    Flavor
    Odorless 55.39%
    Sour 32.13%
    Sulfury 31.6%
    Mild 30.98%
    Acidic 27.72%
    Yeast 24.37%
    Cheese 24.09%
    Sulfurous 23.79%
    Cabbage 23.2%
    Cooked 22.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    6.44 (neutral)

    Molecular weight
    178.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    357°C

    Melting point expt.

    • 134 °C

    Flash point

    • 166.12 ˚C est.

    Solubility expt.

    • FREELY SOL IN HOT WATER, ALC, ACETONE; 1 G DISSOLVES IN 26.9 ML WATER @ 26 °C
    • 37.2 mg/mL at 26 °C

  • Synonyms

    • 3,3'-Thiodipropionic acid
    • 111-17-1
    • THIODIPROPIONIC ACID
    • Tyox A
    • TDPA
    • Propanoic acid, 3,3'-thiobis-
    • Bis(2-carboxyethyl) sulfide
    • Thiodihydracrylic acid
    • 4-Thiaheptanedioic acid
    • Sulfide, bis(2-carboxyethyl)
    • 3,3'-Thiobis(propanoic acid)
    • Thiahydracrylic acid
    • Propionic acid, 3,3'-thiodi-
    • Diethyl sulfide 2,2'-dicarboxylic acid
    • DTXSID8044200
    • 3BBK323ED8
    • NSC-8166
    • Kyselina beta,beta'-thiodipropionova
    • DTXCID6024200
    • NSC-65523
    • RefChem:897793
    • 203-841-3
    • 3,3'-Thiodipropanoic acid
    • 3,3-thiodipropionic acid
    • 3,3'-Thiodi(propionic acid)
    • 3-[(2-carboxyethyl)sulfanyl]propanoic acid
    • MFCD00002781
    • 3-(2-carboxyethylsulfanyl)propanoic acid
    • NSC 8166
    • 3,3'-Thiobispropanoic acid
    • Kyselina 3,3-thiodipropionova
    • 3,3'-Thiobis-propanoic acid
    • MLS000105101
    • .beta.,.beta.'-Thiodipropionic acid
    • Kyselina .beta.,.beta.'-thiodipropionova
    • SMR000055030
    • 3,3 inverted exclamation mark(R)-Thiodipropionic acid
    • 3-(2-carboxyethylthio)propanoic acid
    • CCRIS 3288
    • HSDB 858
    • EINECS 203-841-3
    • Kyselina 3,3-thiodipropionova [Czech]
    • UNII-3BBK323ED8
    • AI3-25276
    • Kyselina beta,beta'-thiodipropionova [Czech]
    • Thiobispropanoic acid
    • 4-Thiaheptanedioio acid
    • 3,3-Thiodipropionicacid
    • Opera_ID_1107
    • WLN: QV2S2VQ
    • EC 203-841-3
    • Propionic acid,3'-thiodi-
    • NCIOpen2_002942
    • Propanoic acid,3'-thiobis-
    • SCHEMBL28696
    • 3,3\'-Thiodipropionic acid
    • 3,3'-Thiodi-Propionic acid
    • INS NO.388
    • CHEMBL1569439
    • 3,3'-Sulfanediyldipropanoic acid
    • INS-388
    • MSK2306
    • NSC8166
    • CHEBI:165380
    • 3,3'-Thiodipropionic acid, 8CI
    • beta ,beta '-Thiodipropionic acid
    • HMS2358F24
    • 3,3'-Thiodipropionic acid, 97%
    • 3,3'-thiodipropionic acid, 99%
    • THIODIPROPIONIC ACID [HSDB]
    • Tox21_300987
    • SBB057445
    • AKOS000120885
    • AT21042
    • CS-W017330
    • Diethyl sulfide b,b'-dicarboxylic acid
    • 3-(2-carboxyethylsulanyl)propanoic acid
    • 3,3'-THIODIPROPIONIC ACID [MI]
    • NCGC00092735-02
    • NCGC00254889-01
    • BS-14446
    • CAS-111-17-1
    • E388
    • SY011328
    • DB-060072
    • E-388
    • NS00007804
    • ST50307952
    • T0204
    • EN300-19982
    • F791465
    • 3,3 inverted exclamation mark -Thiodipropionic Acid
    • Q2823309
    • F0264-0039
    • Z104476280
    • InChI=1/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10
    • 111-17-1

  • Applications

    Thiodipropionic Acid (CAS 111-17-1) is a sulfur-containing dicarboxylic acid used as a reactive intermediate and monomer in polymer chemistry. In industry, it is commonly employed as a diacid monomer/chain extender for polyesters and polyurethanes, as a crosslinking or functionalizing agent in coatings, paints, and alkyd resins, as a building block for specialty sulfur-containing polymers, and as a starting material for adhesive and sealant formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 101.52
    methanol 163.72
    isopropanol 62.35
    water 62.69
    ethyl acetate 26.1
    n-propanol 56.13
    acetone 103.61
    n-butanol 43.57
    acetonitrile 25.62
    DMF 323.09
    toluene 7.87
    isobutanol 31.21
    1,4-dioxane 72.08
    methyl acetate 27.32
    THF 170.09
    2-butanone 36.98
    n-pentanol 32.81
    sec-butanol 33.95
    n-hexane 2.8
    ethylene glycol 72.59
    NMP 218.96
    cyclohexane 2.77
    DMSO 220.51
    n-butyl acetate 20.18
    n-octanol 22.14
    chloroform 5.67
    n-propyl acetate 21.91
    acetic acid 70.91
    dichloromethane 8.46
    cyclohexanone 60.94
    propylene glycol 59.43
    isopropyl acetate 22.67
    DMAc 227.41
    2-ethoxyethanol 110.37
    isopentanol 31.32
    n-heptane 3.57
    ethyl formate 39.82
    1,2-dichloroethane 12.6
    n-hexanol 27.33
    2-methoxyethanol 202.81
    isobutyl acetate 11.95
    tetrachloromethane 1.62
    n-pentyl acetate 22.76
    transcutol 118.47
    n-heptanol 22.85
    ethylbenzene 6.92
    MIBK 27.7
    2-propoxyethanol 92.16
    tert-butanol 64.48
    MTBE 18.95
    2-butoxyethanol 61.15
    propionic acid 43.23
    o-xylene 10.54
    formic acid 117.19
    diethyl ether 19.23
    m-xylene 10.44
    p-xylene 8.71
    chlorobenzene 5.34
    dimethyl carbonate 24.24
    n-octane 2.55
    formamide 169.48
    cyclopentanone 107.88
    2-pentanone 40.78
    anisole 19.54
    cyclopentyl methyl ether 41.25
    gamma-butyrolactone 136.68
    1-methoxy-2-propanol 131.93
    pyridine 30.49
    3-pentanone 22.42
    furfural 103.42
    n-dodecane 2.23
    diethylene glycol 106.08
    diisopropyl ether 7.81
    tert-amyl alcohol 36.77
    acetylacetone 57.66
    n-hexadecane 2.4
    acetophenone 26.17
    methyl propionate 32.85
    isopentyl acetate 17.0
    trichloroethylene 12.86
    n-nonanol 21.37
    cyclohexanol 30.88
    benzyl alcohol 29.13
    2-ethylhexanol 13.88
    isooctanol 16.33
    dipropyl ether 18.46
    1,2-dichlorobenzene 6.58
    ethyl lactate 27.33
    propylene carbonate 50.99
    n-methylformamide 154.35
    2-pentanol 25.53
    n-pentane 2.46
    1-propoxy-2-propanol 59.31
    1-methoxy-2-propyl acetate 35.08
    2-(2-methoxypropoxy) propanol 53.59
    mesitylene 9.79
    ε-caprolactone 61.97
    p-cymene 6.89
    epichlorohydrin 72.78
    1,1,1-trichloroethane 5.26
    2-aminoethanol 94.49
    morpholine-4-carbaldehyde 189.7
    sulfolane 161.98
    2,2,4-trimethylpentane 1.26
    2-methyltetrahydrofuran 57.2
    n-hexyl acetate 28.18
    isooctane 1.26
    2-(2-butoxyethoxy)ethanol 73.72
    sec-butyl acetate 13.47
    tert-butyl acetate 26.36
    decalin 2.17
    glycerin 111.76
    diglyme 110.02
    acrylic acid 42.03
    isopropyl myristate 13.66
    n-butyric acid 46.76
    acetyl acetate 16.22
    di(2-ethylhexyl) phthalate 15.65
    ethyl propionate 22.78
    nitromethane 108.44
    1,2-diethoxyethane 33.73
    benzonitrile 18.75
    trioctyl phosphate 14.54
    1-bromopropane 6.59
    gamma-valerolactone 171.39
    n-decanol 17.68
    triethyl phosphate 13.63
    4-methyl-2-pentanol 15.5
    propionitrile 19.72
    vinylene carbonate 41.28
    1,1,2-trichlorotrifluoroethane 57.91
    DMS 20.97
    cumene 6.85
    2-octanol 15.91
    2-hexanone 25.17
    octyl acetate 18.81
    limonene 8.51
    1,2-dimethoxyethane 121.48
    ethyl orthosilicate 13.41
    tributyl phosphate 15.91
    diacetone alcohol 62.11
    N,N-dimethylaniline 24.37
    acrylonitrile 29.27
    aniline 18.32
    1,3-propanediol 103.82
    bromobenzene 3.79
    dibromomethane 5.85
    1,1,2,2-tetrachloroethane 14.71
    2-methyl-cyclohexyl acetate 18.13
    tetrabutyl urea 31.85
    diisobutyl methanol 12.42
    2-phenylethanol 24.03
    styrene 6.74
    dioctyl adipate 20.87
    dimethyl sulfate 44.7
    ethyl butyrate 19.05
    methyl lactate 47.81
    butyl lactate 29.98
    diethyl carbonate 12.34
    propanediol butyl ether 56.58
    triethyl orthoformate 17.56
    p-tert-butyltoluene 7.61
    methyl 4-tert-butylbenzoate 38.01
    morpholine 101.52
    tert-butylamine 26.77
    n-dodecanol 14.09
    dimethoxymethane 126.88
    ethylene carbonate 35.07
    cyrene 65.18
    2-ethoxyethyl acetate 29.28
    2-ethylhexyl acetate 12.36
    1,2,4-trichlorobenzene 8.16
    4-methylpyridine 32.13
    dibutyl ether 17.02
    2,6-dimethyl-4-heptanol 12.42
    DEF 67.31
    dimethyl isosorbide 86.05
    tetrachloroethylene 9.45
    eugenol 41.42
    triacetin 28.71
    span 80 46.31
    1,4-butanediol 46.99
    1,1-dichloroethane 6.97
    2-methyl-1-pentanol 20.93
    methyl formate 99.9
    2-methyl-1-butanol 25.65
    n-decane 3.29
    butyronitrile 23.52
    3,7-dimethyl-1-octanol 16.81
    1-chlorooctane 7.51
    1-chlorotetradecane 4.25
    n-nonane 3.12
    undecane 2.64
    tert-butylcyclohexane 2.04
    cyclooctane 2.06
    cyclopentanol 52.57
    tetrahydropyran 37.93
    tert-amyl methyl ether 19.0
    2,5,8-trioxanonane 97.95
    1-hexene 7.03
    2-isopropoxyethanol 54.95
    2,2,2-trifluoroethanol 36.38
    methyl butyrate 32.08

    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