Thiosulfuric acid (H2S2O3), S-2-3-(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutylamino-1-oxopropylaminoethyl ester, calcium salt (2:1)

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  • Identifiers

    CAS number
    34644-00-3

    Molecular formula
    C22H42CaN4O14S4

    SMILES
    CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSS(=O)(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSS(=O)(=O)[O-])O.[Ca+2]

    Safety labels

  • Odor profile

    Fragrance
    Odorless 67.91%
    Savory 43.98%
    Meaty 34.9%
    Cooling 27.21%
    Cooked 23.8%
    Roasted 21.34%
    Sulfurous 17.35%
    Fishy 16.73%
    Milky 15.61%
    Pungent 15.51%

     

    Flavor
    Bitter 61.29%
    Odorless 45.61%
    Bland 33.43%
    Mild 23.65%
    Very mild 22.1%
    Sweet-like 21.91%
    Yeast 19.9%
    Nitrile 19.0%
    Roasted peanuts 18.58%
    Taco 18.56%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    5.92 (weak acid)

    Molecular weight
    754.9 g/mol

    Flash point

    • 267.81 ˚C est.

  • Synonyms

    • THIOSULFURIC ACID (H2S2O3), S-(2-((3-(((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)AMINO)-1-OXOPROPYL)AMINO)ETHYL) ESTER, CALCIUM SALT (2:1)
    • Thiosulfuric acid (H2S2O3), S-[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester, calcium salt (2:1)
    • RefChem:897933
    • Thiosulfuric acid (H2S2O3), S-2-3-(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutylamino-1-oxopropylaminoethyl ester, calcium salt (2:1)
    • 34644-00-3
    • Pantetheine-S-sulfonic acid calcium salt
    • 9TK73A4X7E
    • CALCIUM PANTETHEINE SULFONATE
    • Panteteine S-sulfate calcium salt
    • Calcium D-pantetpheine-S-sulfonate
    • UNII-9TK73A4X7E
    • SCHEMBL26970105
    • CALCIUM PANTETHEINE-S-SULFONATE
    • CALCIUM D-PANTETHEINE-S-SULFONATE
    • PANTETHEINE S-SULFATE CALCIUM SALT
    • NS00013427
    • 34644-00-3

  • Applications

    Chemical: Thiosulfuric acid (H2S2O3), S-2-3-(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutylamino-1-oxopropylaminoethyl ester, calcium salt (2:1); CAS number: 34644-00-3. Applications are mainly as an organic-synthesis intermediate and a sulfur-containing reagent: it can serve as a source of sulfur for thio- and sulfonation steps and as a building block for more complex esters and pharmaceutical intermediates. In industrial manufacturing it is evaluated as a stabilizer and metal-chelating agent in coatings, inks, and polymer formulations, and as a crosslinking or functional modifier to improve thermal and chemical resistance. It may also find uses in cleaning formulations and metal pretreatment processes where sulfur-containing species aid complexation or reactivity. Its exact use is governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.25
    methanol 43.72
    isopropanol 2.15
    water 10.1
    ethyl acetate 0.42
    n-propanol 3.43
    acetone 6.42
    n-butanol 1.74
    acetonitrile 0.74
    DMF 104.16
    toluene 0.14
    isobutanol 1.1
    1,4-dioxane 2.58
    methyl acetate 0.77
    THF 6.76
    2-butanone 2.29
    n-pentanol 0.86
    sec-butanol 1.59
    n-hexane 0.02
    ethylene glycol 15.57
    NMP 77.75
    cyclohexane 0.06
    DMSO 213.45
    n-butyl acetate 0.32
    n-octanol 0.8
    chloroform 0.58
    n-propyl acetate 0.32
    acetic acid 22.69
    dichloromethane 0.76
    cyclohexanone 4.98
    propylene glycol 17.33
    isopropyl acetate 0.35
    DMAc 58.34
    2-ethoxyethanol 13.94
    isopentanol 0.9
    n-heptane 0.03
    ethyl formate 2.15
    1,2-dichloroethane 0.63
    n-hexanol 0.77
    2-methoxyethanol 59.39
    isobutyl acetate 0.14
    tetrachloromethane 0.13
    n-pentyl acetate 0.57
    transcutol 18.02
    n-heptanol 1.0
    ethylbenzene 0.08
    MIBK 0.98
    2-propoxyethanol 7.03
    tert-butanol 1.61
    MTBE 0.33
    2-butoxyethanol 5.12
    propionic acid 3.63
    o-xylene 0.19
    formic acid 109.13
    diethyl ether 0.4
    m-xylene 0.13
    p-xylene 0.11
    chlorobenzene 0.12
    dimethyl carbonate 1.63
    n-octane 0.03
    formamide 119.1
    cyclopentanone 9.21
    2-pentanone 1.57
    anisole 0.4
    cyclopentyl methyl ether 0.94
    gamma-butyrolactone 8.71
    1-methoxy-2-propanol 19.48
    pyridine 1.89
    3-pentanone 1.0
    furfural 14.51
    n-dodecane 0.02
    diethylene glycol 17.16
    diisopropyl ether 0.09
    tert-amyl alcohol 1.68
    acetylacetone 3.74
    n-hexadecane 0.02
    acetophenone 1.12
    methyl propionate 1.07
    isopentyl acetate 0.31
    trichloroethylene 1.4
    n-nonanol 0.82
    cyclohexanol 1.28
    benzyl alcohol 1.31
    2-ethylhexanol 0.31
    isooctanol 0.58
    dipropyl ether 0.29
    1,2-dichlorobenzene 0.18
    ethyl lactate 1.9
    propylene carbonate 2.72
    n-methylformamide 34.62
    2-pentanol 0.61
    n-pentane 0.03
    1-propoxy-2-propanol 3.23
    1-methoxy-2-propyl acetate 1.33
    2-(2-methoxypropoxy) propanol 6.19
    mesitylene 0.11
    ε-caprolactone 3.08
    p-cymene 0.12
    epichlorohydrin 5.04
    1,1,1-trichloroethane 0.21
    2-aminoethanol 21.78
    morpholine-4-carbaldehyde 40.4
    sulfolane 42.56
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 1.47
    n-hexyl acetate 0.82
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 8.23
    sec-butyl acetate 0.17
    tert-butyl acetate 0.62
    decalin 0.02
    glycerin 54.98
    diglyme 13.98
    acrylic acid 6.88
    isopropyl myristate 0.27
    n-butyric acid 3.12
    acetyl acetate 0.45
    di(2-ethylhexyl) phthalate 0.88
    ethyl propionate 0.3
    nitromethane 21.72
    1,2-diethoxyethane 0.83
    benzonitrile 0.54
    trioctyl phosphate 0.63
    1-bromopropane 0.17
    gamma-valerolactone 26.11
    n-decanol 0.54
    triethyl phosphate 0.43
    4-methyl-2-pentanol 0.32
    propionitrile 0.46
    vinylene carbonate 2.8
    1,1,2-trichlorotrifluoroethane 20.5
    DMS 0.83
    cumene 0.07
    2-octanol 0.51
    2-hexanone 0.73
    octyl acetate 0.49
    limonene 0.23
    1,2-dimethoxyethane 9.72
    ethyl orthosilicate 0.36
    tributyl phosphate 0.59
    diacetone alcohol 5.59
    N,N-dimethylaniline 0.57
    acrylonitrile 1.18
    aniline 0.62
    1,3-propanediol 19.19
    bromobenzene 0.08
    dibromomethane 0.35
    1,1,2,2-tetrachloroethane 1.39
    2-methyl-cyclohexyl acetate 0.51
    tetrabutyl urea 1.67
    diisobutyl methanol 0.22
    2-phenylethanol 1.02
    styrene 0.09
    dioctyl adipate 0.77
    dimethyl sulfate 7.68
    ethyl butyrate 0.35
    methyl lactate 7.23
    butyl lactate 2.11
    diethyl carbonate 0.25
    propanediol butyl ether 9.13
    triethyl orthoformate 0.41
    p-tert-butyltoluene 0.13
    methyl 4-tert-butylbenzoate 2.71
    morpholine 5.82
    tert-butylamine 0.41
    n-dodecanol 0.34
    dimethoxymethane 13.11
    ethylene carbonate 1.42
    cyrene 13.6
    2-ethoxyethyl acetate 1.19
    2-ethylhexyl acetate 0.21
    1,2,4-trichlorobenzene 0.3
    4-methylpyridine 1.08
    dibutyl ether 0.28
    2,6-dimethyl-4-heptanol 0.22
    DEF 4.55
    dimethyl isosorbide 7.6
    tetrachloroethylene 1.07
    eugenol 4.06
    triacetin 1.98
    span 80 4.97
    1,4-butanediol 5.23
    1,1-dichloroethane 0.21
    2-methyl-1-pentanol 0.57
    methyl formate 18.91
    2-methyl-1-butanol 0.98
    n-decane 0.04
    butyronitrile 0.47
    3,7-dimethyl-1-octanol 0.49
    1-chlorooctane 0.16
    1-chlorotetradecane 0.05
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 2.16
    tetrahydropyran 1.01
    tert-amyl methyl ether 0.46
    2,5,8-trioxanonane 10.8
    1-hexene 0.06
    2-isopropoxyethanol 3.6
    2,2,2-trifluoroethanol 9.74
    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