1,1-Propanedithioacetate

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  • Identifiers

    CAS number
    729602-98-6

    Molecular formula
    C7H12O2S2

    SMILES
    CCC(SC(=O)C)SC(=O)C

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  • Odor profile

    Fragrance
    Sulfurous 83.23%
    Fruity 69.35%
    Green 66.04%
    Tropical 66.01%
    Onion 59.23%
    Meaty 52.74%
    Alliaceous 50.64%
    Garlic 48.46%
    Vegetable 48.22%
    Roasted 41.97%

     

    Flavor
    Onion 52.26%
    Sulfurous 49.49%
    Sulfury 42.9%
    Garlic 40.4%
    Cooked 36.92%
    Meaty 36.14%
    Roasted 35.53%
    Cabbage 34.96%
    Alliaceous 32.1%
    Burnt 26.23%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.82 (neutral)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Flash point

    • 110.99 ˚C est.

  • Synonyms

    • ARG5RVD6RI
    • 1,1-Propanedithioacetate
    • Fema No. 4828
    • Propane-1,1-dithioacetate
    • 1,1-Propanedithiol, diacetate
    • UNII-ARG5RVD6RI
    • S,S-Propane-1,1-diyl diethanethioate
    • Ethanethioic acid S,S-propylidene ester
    • 729602-98-6
    • 729602-98-6

  • Applications

    1,1-Propanedithioacetate is used primarily as an organic-synthesis intermediate and as a sulfur-containing ligand for metal complexes in coordination chemistry, enabling the preparation of catalytic or functional materials. It may be employed as a processing additive in polymers, plastics, and coatings to influence reactivity or to control molecular weight, or as a reactive component in adhesive formulations. The compound can also be explored as a precursor to more complex sulfur-containing building blocks in industrial manufacturing, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 174.5
    methanol 215.78
    isopropanol 165.14
    water 2.51
    ethyl acetate 477.64
    n-propanol 161.21
    acetone 797.76
    n-butanol 148.0
    acetonitrile 470.52
    DMF 1587.87
    toluene 417.14
    isobutanol 131.89
    1,4-dioxane 924.58
    methyl acetate 539.95
    THF 1335.65
    2-butanone 543.91
    n-pentanol 103.26
    sec-butanol 165.31
    n-hexane 24.73
    ethylene glycol 70.27
    NMP 1784.41
    cyclohexane 87.82
    DMSO 858.92
    n-butyl acetate 288.35
    n-octanol 135.59
    chloroform 1214.99
    n-propyl acetate 238.66
    acetic acid 309.17
    dichloromethane 1136.21
    cyclohexanone 1260.88
    propylene glycol 93.72
    isopropyl acetate 285.55
    DMAc 1184.03
    2-ethoxyethanol 193.4
    isopentanol 123.67
    n-heptane 30.88
    ethyl formate 392.58
    1,2-dichloroethane 627.82
    n-hexanol 154.2
    2-methoxyethanol 411.87
    isobutyl acetate 161.0
    tetrachloromethane 211.37
    n-pentyl acetate 236.83
    transcutol 404.08
    n-heptanol 86.7
    ethylbenzene 187.0
    MIBK 246.4
    2-propoxyethanol 310.27
    tert-butanol 226.52
    MTBE 259.13
    2-butoxyethanol 160.88
    propionic acid 251.86
    o-xylene 294.89
    formic acid 91.83
    diethyl ether 255.41
    m-xylene 286.56
    p-xylene 252.92
    chlorobenzene 538.97
    dimethyl carbonate 272.42
    n-octane 20.28
    formamide 174.33
    cyclopentanone 1486.16
    2-pentanone 426.68
    anisole 398.65
    cyclopentyl methyl ether 573.93
    gamma-butyrolactone 1553.98
    1-methoxy-2-propanol 339.15
    pyridine 730.59
    3-pentanone 391.04
    furfural 1297.06
    n-dodecane 21.27
    diethylene glycol 249.63
    diisopropyl ether 96.97
    tert-amyl alcohol 198.55
    acetylacetone 764.63
    n-hexadecane 25.57
    acetophenone 420.81
    methyl propionate 437.98
    isopentyl acetate 242.09
    trichloroethylene 1328.92
    n-nonanol 116.43
    cyclohexanol 329.26
    benzyl alcohol 270.07
    2-ethylhexanol 113.12
    isooctanol 77.06
    dipropyl ether 149.92
    1,2-dichlorobenzene 509.04
    ethyl lactate 141.71
    propylene carbonate 794.56
    n-methylformamide 485.03
    2-pentanol 117.46
    n-pentane 28.3
    1-propoxy-2-propanol 228.8
    1-methoxy-2-propyl acetate 342.91
    2-(2-methoxypropoxy) propanol 216.96
    mesitylene 180.12
    ε-caprolactone 878.58
    p-cymene 123.83
    epichlorohydrin 1119.46
    1,1,1-trichloroethane 772.09
    2-aminoethanol 100.37
    morpholine-4-carbaldehyde 1384.78
    sulfolane 1686.58
    2,2,4-trimethylpentane 22.49
    2-methyltetrahydrofuran 795.52
    n-hexyl acetate 330.49
    isooctane 16.55
    2-(2-butoxyethoxy)ethanol 237.84
    sec-butyl acetate 173.45
    tert-butyl acetate 328.38
    decalin 52.26
    glycerin 148.01
    diglyme 477.4
    acrylic acid 269.52
    isopropyl myristate 150.35
    n-butyric acid 304.45
    acetyl acetate 441.68
    di(2-ethylhexyl) phthalate 145.2
    ethyl propionate 252.01
    nitromethane 938.38
    1,2-diethoxyethane 239.89
    benzonitrile 504.57
    trioctyl phosphate 102.96
    1-bromopropane 306.6
    gamma-valerolactone 1673.7
    n-decanol 88.01
    triethyl phosphate 145.04
    4-methyl-2-pentanol 74.74
    propionitrile 297.55
    vinylene carbonate 764.62
    1,1,2-trichlorotrifluoroethane 646.68
    DMS 373.17
    cumene 115.61
    2-octanol 91.8
    2-hexanone 248.68
    octyl acetate 188.11
    limonene 189.65
    1,2-dimethoxyethane 510.39
    ethyl orthosilicate 132.73
    tributyl phosphate 127.14
    diacetone alcohol 316.73
    N,N-dimethylaniline 270.89
    acrylonitrile 442.34
    aniline 352.37
    1,3-propanediol 157.63
    bromobenzene 578.59
    dibromomethane 685.46
    1,1,2,2-tetrachloroethane 958.27
    2-methyl-cyclohexyl acetate 229.45
    tetrabutyl urea 187.52
    diisobutyl methanol 86.89
    2-phenylethanol 248.17
    styrene 237.6
    dioctyl adipate 207.95
    dimethyl sulfate 537.85
    ethyl butyrate 240.19
    methyl lactate 231.62
    butyl lactate 173.61
    diethyl carbonate 177.74
    propanediol butyl ether 170.86
    triethyl orthoformate 170.34
    p-tert-butyltoluene 130.84
    methyl 4-tert-butylbenzoate 316.35
    morpholine 794.03
    tert-butylamine 130.89
    n-dodecanol 71.61
    dimethoxymethane 609.07
    ethylene carbonate 592.05
    cyrene 361.58
    2-ethoxyethyl acetate 300.35
    2-ethylhexyl acetate 207.73
    1,2,4-trichlorobenzene 647.01
    4-methylpyridine 912.26
    dibutyl ether 159.02
    2,6-dimethyl-4-heptanol 86.89
    DEF 604.49
    dimethyl isosorbide 517.3
    tetrachloroethylene 565.78
    eugenol 278.57
    triacetin 342.24
    span 80 211.79
    1,4-butanediol 70.8
    1,1-dichloroethane 679.29
    2-methyl-1-pentanol 101.84
    methyl formate 528.48
    2-methyl-1-butanol 127.65
    n-decane 32.94
    butyronitrile 311.9
    3,7-dimethyl-1-octanol 129.81
    1-chlorooctane 133.15
    1-chlorotetradecane 60.58
    n-nonane 32.34
    undecane 25.76
    tert-butylcyclohexane 39.98
    cyclooctane 33.69
    cyclopentanol 377.65
    tetrahydropyran 662.67
    tert-amyl methyl ether 225.95
    2,5,8-trioxanonane 364.26
    1-hexene 83.31
    2-isopropoxyethanol 152.89
    2,2,2-trifluoroethanol 180.41
    methyl butyrate 344.29

    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