2,5-Dihydroxy-1,4-Dithiane

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  • Identifiers

    CAS number
    40018-26-6

    Molecular formula
    C4H8O2S2

    SMILES
    C1C(SCC(S1)O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 73.89%
    Sulfurous 73.66%
    Roasted 45.86%
    Onion 45.54%
    Savory 40.65%
    Cooked 38.28%
    Garlic 37.13%
    Beefy 36.85%
    Alliaceous 33.01%
    Pungent 26.76%

     

    Flavor
    Sulfurous 47.29%
    Roasted 43.33%
    Meaty 33.08%
    Onion 31.04%
    Chicken 29.74%
    Sulfur 27.13%
    Sulfury 26.01%
    Bouillon 25.0%
    Fishy 24.94%
    Alliaceous 23.44%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    6.48 (neutral)

    Molecular weight
    152.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    376°C

    Melting point expt.

    • 130.00 °C. @ 760.00 mm Hg

    Flash point

    • 155.66 ˚C est.

    Solubility expt.

    • slightly
    • slightly soluble in water; soluble in alcohol

  • Synonyms

    • 1,4-Dithiane-2,5-diol
    • 40018-26-6
    • p-Dithiane-2,5-diol
    • 2,5-Dihydroxy-1,4-dithiane
    • Mercaptoacetaldehyde dimer
    • MFCD00006659
    • R4F79F1JB0
    • EINECS 254-751-6
    • NSC-106280
    • [1,4]dithiane-2,5-diol
    • 2,5-Dihydroxy-1,4-dithian
    • P-DIATHANE-2,5-DIOL
    • FEMA NO. 3826
    • DTXSID90865983
    • EC 254-751-6
    • NSC 106280
    • 2,5-DIHYDROXY-1,4-DITHIANE [FHFI]
    • Dithian
    • UNII-R4F79F1JB0
    • 1,4dithiane-2,5diol
    • 4-dithiane-2,5-diol
    • 1,4-dithian-2,5-diol
    • 1,4 dithiane-2,5 diol
    • 1,4 dithiane-2,5-diol
    • SCHEMBL140548
    • [1,4]-dithiane-2,5-diol
    • FEMA 3826
    • DTXCID80814329
    • CHEBI:179581
    • 1,4-Dithiane-2,5-diol, 97%
    • NSC106280
    • STL185668
    • AKOS000119056
    • AC-5633
    • CS-W018087
    • FD15929
    • SY003519
    • DB-000131
    • D1761
    • NS00005598
    • EN300-18984
    • D71095
    • 1,4-Dithiane-2,5-diol, technical, >=90% (S)
    • Q27287782
    • F0001-1126
    • 254-751-6

  • Applications

    2,5-Dihydroxy-1,4-Dithiane is a multifunctional dithiane scaffold bearing two hydroxyl groups, commonly used as an organic synthesis building block for constructing more complex molecules. The diol functionality enables it to act as a chelating ligand for metal ions in coordination chemistry, and provides a handle for incorporation into polymer matrices as a crosslinking agent or monomer precursor for specialty coatings and adhesives. It is also explored as a structural scaffold in materials science and medicinal chemistry research for targeted functionalization and derivatization of new compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.84
    methanol 32.39
    isopropanol 7.53
    water 106.46
    ethyl acetate 4.1
    n-propanol 8.8
    acetone 6.46
    n-butanol 6.63
    acetonitrile 2.18
    DMF 55.38
    toluene 0.83
    isobutanol 4.43
    1,4-dioxane 11.96
    methyl acetate 4.42
    THF 28.97
    2-butanone 3.73
    n-pentanol 5.11
    sec-butanol 4.78
    n-hexane 0.21
    ethylene glycol 37.06
    NMP 64.15
    cyclohexane 0.45
    DMSO 84.59
    n-butyl acetate 6.3
    n-octanol 8.0
    chloroform 5.12
    n-propyl acetate 4.15
    acetic acid 41.72
    dichloromethane 2.92
    cyclohexanone 12.46
    propylene glycol 16.76
    isopropyl acetate 4.15
    DMAc 40.51
    2-ethoxyethanol 31.33
    isopentanol 4.97
    n-heptane 1.11
    ethyl formate 8.53
    1,2-dichloroethane 2.19
    n-hexanol 10.55
    2-methoxyethanol 55.92
    isobutyl acetate 2.77
    tetrachloromethane 3.64
    n-pentyl acetate 6.89
    transcutol 48.15
    n-heptanol 11.68
    ethylbenzene 0.91
    MIBK 4.32
    2-propoxyethanol 41.21
    tert-butanol 10.32
    MTBE 2.24
    2-butoxyethanol 34.28
    propionic acid 17.46
    o-xylene 1.61
    formic acid 102.14
    diethyl ether 1.9
    m-xylene 1.65
    p-xylene 1.11
    chlorobenzene 1.62
    dimethyl carbonate 6.48
    n-octane 0.58
    formamide 86.77
    cyclopentanone 25.43
    2-pentanone 4.58
    anisole 3.41
    cyclopentyl methyl ether 8.31
    gamma-butyrolactone 38.67
    1-methoxy-2-propanol 34.99
    pyridine 6.01
    3-pentanone 3.0
    furfural 47.83
    n-dodecane 0.48
    diethylene glycol 64.99
    diisopropyl ether 1.37
    tert-amyl alcohol 7.38
    acetylacetone 11.58
    n-hexadecane 0.52
    acetophenone 7.16
    methyl propionate 5.97
    isopentyl acetate 5.82
    trichloroethylene 6.13
    n-nonanol 7.63
    cyclohexanol 6.44
    benzyl alcohol 6.7
    2-ethylhexanol 6.19
    isooctanol 8.39
    dipropyl ether 4.7
    1,2-dichlorobenzene 3.15
    ethyl lactate 11.17
    propylene carbonate 18.34
    n-methylformamide 37.7
    2-pentanol 4.15
    n-pentane 0.23
    1-propoxy-2-propanol 26.92
    1-methoxy-2-propyl acetate 13.65
    2-(2-methoxypropoxy) propanol 23.98
    mesitylene 1.75
    ε-caprolactone 16.57
    p-cymene 2.84
    epichlorohydrin 16.74
    1,1,1-trichloroethane 2.66
    2-aminoethanol 36.22
    morpholine-4-carbaldehyde 64.44
    sulfolane 78.23
    2,2,4-trimethylpentane 0.27
    2-methyltetrahydrofuran 9.27
    n-hexyl acetate 7.22
    isooctane 0.31
    2-(2-butoxyethoxy)ethanol 33.39
    sec-butyl acetate 2.83
    tert-butyl acetate 6.53
    decalin 0.42
    glycerin 63.79
    diglyme 51.11
    acrylic acid 23.5
    isopropyl myristate 3.89
    n-butyric acid 16.91
    acetyl acetate 5.77
    di(2-ethylhexyl) phthalate 6.83
    ethyl propionate 3.86
    nitromethane 35.57
    1,2-diethoxyethane 6.98
    benzonitrile 4.43
    trioctyl phosphate 6.29
    1-bromopropane 0.78
    gamma-valerolactone 48.07
    n-decanol 5.54
    triethyl phosphate 6.73
    4-methyl-2-pentanol 3.61
    propionitrile 2.15
    vinylene carbonate 17.01
    1,1,2-trichlorotrifluoroethane 52.79
    DMS 5.81
    cumene 1.22
    2-octanol 6.33
    2-hexanone 3.54
    octyl acetate 5.36
    limonene 3.6
    1,2-dimethoxyethane 23.23
    ethyl orthosilicate 6.34
    tributyl phosphate 5.63
    diacetone alcohol 20.03
    N,N-dimethylaniline 5.17
    acrylonitrile 4.71
    aniline 3.92
    1,3-propanediol 37.94
    bromobenzene 1.15
    dibromomethane 1.78
    1,1,2,2-tetrachloroethane 7.33
    2-methyl-cyclohexyl acetate 7.95
    tetrabutyl urea 9.42
    diisobutyl methanol 5.26
    2-phenylethanol 10.97
    styrene 0.82
    dioctyl adipate 6.42
    dimethyl sulfate 19.61
    ethyl butyrate 6.47
    methyl lactate 20.32
    butyl lactate 13.22
    diethyl carbonate 4.55
    propanediol butyl ether 26.26
    triethyl orthoformate 7.18
    p-tert-butyltoluene 3.38
    methyl 4-tert-butylbenzoate 18.79
    morpholine 16.78
    tert-butylamine 4.2
    n-dodecanol 4.15
    dimethoxymethane 21.2
    ethylene carbonate 11.93
    cyrene 31.12
    2-ethoxyethyl acetate 8.96
    2-ethylhexyl acetate 4.54
    1,2,4-trichlorobenzene 4.11
    4-methylpyridine 4.19
    dibutyl ether 2.86
    2,6-dimethyl-4-heptanol 5.26
    DEF 12.2
    dimethyl isosorbide 41.42
    tetrachloroethylene 9.41
    eugenol 24.06
    triacetin 12.41
    span 80 22.9
    1,4-butanediol 15.97
    1,1-dichloroethane 1.34
    2-methyl-1-pentanol 3.57
    methyl formate 24.63
    2-methyl-1-butanol 4.2
    n-decane 0.71
    butyronitrile 2.19
    3,7-dimethyl-1-octanol 6.12
    1-chlorooctane 2.22
    1-chlorotetradecane 1.12
    n-nonane 0.64
    undecane 0.56
    tert-butylcyclohexane 0.44
    cyclooctane 0.37
    cyclopentanol 13.04
    tetrahydropyran 4.82
    tert-amyl methyl ether 2.69
    2,5,8-trioxanonane 45.43
    1-hexene 0.48
    2-isopropoxyethanol 16.52
    2,2,2-trifluoroethanol 46.45
    methyl butyrate 5.78

    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