3-Acetyl-1,2-dithiolane

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  • Identifiers

    CAS number
    89712-89-0

    Molecular formula
    C5H8OS2

    SMILES
    CC(=O)C1CCSS1

  • Odor profile

    Fragrance
    Meaty 63.14%
    Sulfurous 58.42%
    Roasted 55.72%
    Onion 54.61%
    Cooked 39.5%
    Nutty 39.27%
    Alliaceous 38.27%
    Savory 37.44%
    Garlic 36.37%
    Vegetable 29.03%

     

    Flavor
    Roasted 52.8%
    Meaty 46.94%
    Onion 46.01%
    Nutty 42.32%
    Sulfurous 39.24%
    Cooked 38.4%
    Sulfury 34.86%
    Sulfur 34.67%
    Roast 33.87%
    Garlic 33.85%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    5.08 (weak acid)

    Molecular weight
    148.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    249°C

    Flash point

    • 97.03 ˚C est.

  • Synonyms

    • 3-acetyl-1,2-dithiolane
    • 1,2-Dithiolane, 3-acetyl
    • 1-(1,2-dithiolan-3-yl)ethan-1-one
    • 1-(dithiolan-3-yl)ethanone
    • 89712-89-0
    • SCHEMBL15471142
    • 1-(1,2-Dithian-3-yl)ethanone
    • CHEBI:185190
    • OEBJHVCWENCTLE-UHFFFAOYSA-N
    • DTXSID601306217
    • 1-(1,2-DITHIOLAN-3-YL)ETHANONE

  • Applications

    3-Acetyl-1,2-dithiolane (CAS 89712-89-0) is primarily used as a synthetic building block in organic synthesis, serving as an intermediate for creating sulfur-containing rings and related compounds. In fragrance and cosmetics, it may function as an odorant or fragrance precursor, contributing to sulfur-containing notes. In industrial manufacturing, it is employed as an intermediate to prepare more complex sulfur-containing materials. In the field of polymers and plastics, it may be evaluated as a functional building block for certain polymer systems. Its applications are formulation-dependent and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 403.58
    methanol 522.98
    isopropanol 248.73
    water 8.13
    ethyl acetate 663.08
    n-propanol 277.56
    acetone 1079.06
    n-butanol 247.49
    acetonitrile 792.98
    DMF 1066.49
    toluene 626.01
    isobutanol 192.65
    1,4-dioxane 1349.1
    methyl acetate 721.67
    THF 1244.61
    2-butanone 692.5
    n-pentanol 202.88
    sec-butanol 200.81
    n-hexane 29.18
    ethylene glycol 161.9
    NMP 1242.46
    cyclohexane 93.1
    DMSO 964.24
    n-butyl acetate 383.64
    n-octanol 173.19
    chloroform 2520.74
    n-propyl acetate 363.04
    acetic acid 874.64
    dichloromethane 2002.1
    cyclohexanone 1191.25
    propylene glycol 152.48
    isopropyl acetate 415.02
    DMAc 798.55
    2-ethoxyethanol 504.95
    isopentanol 210.19
    n-heptane 37.87
    ethyl formate 469.0
    1,2-dichloroethane 894.26
    n-hexanol 229.81
    2-methoxyethanol 771.64
    isobutyl acetate 248.7
    tetrachloromethane 378.85
    n-pentyl acetate 321.74
    transcutol 2103.82
    n-heptanol 146.09
    ethylbenzene 195.89
    MIBK 340.28
    2-propoxyethanol 567.88
    tert-butanol 279.86
    MTBE 300.76
    2-butoxyethanol 352.39
    propionic acid 438.33
    o-xylene 295.58
    formic acid 423.0
    diethyl ether 403.02
    m-xylene 341.74
    p-xylene 251.34
    chlorobenzene 906.15
    dimethyl carbonate 299.63
    n-octane 18.02
    formamide 586.73
    cyclopentanone 1241.9
    2-pentanone 545.46
    anisole 564.75
    cyclopentyl methyl ether 620.44
    gamma-butyrolactone 1441.98
    1-methoxy-2-propanol 531.87
    pyridine 1336.21
    3-pentanone 457.13
    furfural 1741.78
    n-dodecane 19.12
    diethylene glycol 529.74
    diisopropyl ether 151.03
    tert-amyl alcohol 202.8
    acetylacetone 942.62
    n-hexadecane 22.8
    acetophenone 536.01
    methyl propionate 504.55
    isopentyl acetate 324.1
    trichloroethylene 2219.61
    n-nonanol 153.35
    cyclohexanol 386.77
    benzyl alcohol 409.41
    2-ethylhexanol 151.3
    isooctanol 122.68
    dipropyl ether 226.81
    1,2-dichlorobenzene 765.97
    ethyl lactate 194.62
    propylene carbonate 733.08
    n-methylformamide 631.24
    2-pentanol 170.49
    n-pentane 35.5
    1-propoxy-2-propanol 388.23
    1-methoxy-2-propyl acetate 521.84
    2-(2-methoxypropoxy) propanol 363.66
    mesitylene 214.64
    ε-caprolactone 923.77
    p-cymene 138.75
    epichlorohydrin 1321.27
    1,1,1-trichloroethane 1088.68
    2-aminoethanol 240.01
    morpholine-4-carbaldehyde 1531.39
    sulfolane 1160.32
    2,2,4-trimethylpentane 24.78
    2-methyltetrahydrofuran 857.19
    n-hexyl acetate 431.68
    isooctane 22.11
    2-(2-butoxyethoxy)ethanol 558.23
    sec-butyl acetate 259.89
    tert-butyl acetate 439.29
    decalin 51.71
    glycerin 297.57
    diglyme 1076.81
    acrylic acid 520.85
    isopropyl myristate 165.28
    n-butyric acid 513.94
    acetyl acetate 616.31
    di(2-ethylhexyl) phthalate 165.0
    ethyl propionate 304.01
    nitromethane 1773.24
    1,2-diethoxyethane 592.55
    benzonitrile 736.66
    trioctyl phosphate 109.99
    1-bromopropane 417.93
    gamma-valerolactone 1858.94
    n-decanol 111.93
    triethyl phosphate 162.83
    4-methyl-2-pentanol 117.09
    propionitrile 445.46
    vinylene carbonate 835.24
    1,1,2-trichlorotrifluoroethane 969.86
    DMS 459.45
    cumene 132.53
    2-octanol 109.49
    2-hexanone 356.44
    octyl acetate 197.62
    limonene 195.25
    1,2-dimethoxyethane 735.39
    ethyl orthosilicate 159.59
    tributyl phosphate 148.61
    diacetone alcohol 425.87
    N,N-dimethylaniline 342.47
    acrylonitrile 687.15
    aniline 613.65
    1,3-propanediol 333.22
    bromobenzene 978.82
    dibromomethane 1135.69
    1,1,2,2-tetrachloroethane 1364.05
    2-methyl-cyclohexyl acetate 267.57
    tetrabutyl urea 190.81
    diisobutyl methanol 112.67
    2-phenylethanol 366.03
    styrene 316.83
    dioctyl adipate 241.8
    dimethyl sulfate 455.34
    ethyl butyrate 291.84
    methyl lactate 286.6
    butyl lactate 245.43
    diethyl carbonate 212.03
    propanediol butyl ether 362.97
    triethyl orthoformate 231.89
    p-tert-butyltoluene 136.5
    methyl 4-tert-butylbenzoate 389.9
    morpholine 1156.38
    tert-butylamine 173.54
    n-dodecanol 87.1
    dimethoxymethane 644.61
    ethylene carbonate 654.18
    cyrene 421.72
    2-ethoxyethyl acetate 567.47
    2-ethylhexyl acetate 269.08
    1,2,4-trichlorobenzene 875.07
    4-methylpyridine 1166.07
    dibutyl ether 223.68
    2,6-dimethyl-4-heptanol 112.67
    DEF 578.02
    dimethyl isosorbide 651.65
    tetrachloroethylene 949.7
    eugenol 395.96
    triacetin 515.45
    span 80 348.1
    1,4-butanediol 161.83
    1,1-dichloroethane 995.76
    2-methyl-1-pentanol 181.76
    methyl formate 586.08
    2-methyl-1-butanol 188.74
    n-decane 30.41
    butyronitrile 433.67
    3,7-dimethyl-1-octanol 164.98
    1-chlorooctane 139.01
    1-chlorotetradecane 59.64
    n-nonane 28.72
    undecane 23.05
    tert-butylcyclohexane 42.19
    cyclooctane 33.88
    cyclopentanol 390.18
    tetrahydropyran 879.17
    tert-amyl methyl ether 245.52
    2,5,8-trioxanonane 722.16
    1-hexene 110.58
    2-isopropoxyethanol 364.31
    2,2,2-trifluoroethanol 422.4
    methyl butyrate 376.76

    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