1,3-Dithiane

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  • Identifiers

    CAS number
    505-23-7

    Molecular formula
    C4H8S2

    SMILES
    C1CSCSC1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 71.93%
    Alliaceous 47.57%
    Meaty 47.56%
    Garlic 45.24%
    Onion 42.99%
    Roasted 42.36%
    Mushroom 40.18%
    Sweet 33.08%
    Burnt 30.71%
    Cooked 30.41%

     

    Flavor
    Roasted 52.41%
    Alliaceous 46.92%
    Sulfurous 46.46%
    Garlic 35.47%
    Onion 33.93%
    Fishy 31.68%
    Vegetable 30.56%
    Sulfur 29.43%
    Meaty 28.88%
    Savory 27.16%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    5.11 (weak acid)

    Molecular weight
    120.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    210°C

    Melting point expt.

    • 54 °C

    Flash point

    • 68.7 ˚C est.

  • Synonyms

    • 1,3-Dithiane
    • 505-23-7
    • 1,3-Dithiacyclohexane
    • m-DITHIANE
    • Dithiane-1,3
    • 1,3-dithian
    • Dithiane-1,3 [French]
    • MFCD00006654
    • CCRIS 6777
    • EINECS 208-006-7
    • m-Dithiane, 8CI
    • NSC 157830
    • [1,3]dithiane
    • 1,3 dithiocyclohexane
    • AI3-62288
    • UNII-63527N060G
    • NSC-157830
    • 63527N060G
    • CHEBI:47845
    • DTXSID40198516
    • mDithiane
    • C4H8S2
    • Dithiane1,3
    • 1.3-dithiane
    • 1,3Dithiacyclohexane
    • 1,3-Dithiane, 97%
    • SCHEMBL27723
    • DTXCID00121007
    • NSC157830
    • AKOS015856616
    • CS-W001189
    • HY-W001189
    • PB47614
    • AS-54491
    • PD158227
    • SY014110
    • D0119
    • NS00032071
    • EN300-97695
    • S10678
    • Q27120823
    • 208-006-7

  • Applications

    1,3-Dithiane (CAS 505-23-7) is widely used as a carbonyl protecting group for aldehydes and ketones in complex organic syntheses; it also serves as a building block and masked acyl anion equivalent via Corey–Seebach umpolung, enabling the construction of extended carbon frameworks; it provides a versatile starting point for the synthesis of pharmaceutical and fine chemical products; it is employed in the preparation of natural products and other complex structures; it can be desulfurized to reveal carbonyl functionality (aldehyde or ketone) or converted into related 1,3-dicarbonyl motifs through downstream transformations; in industry it is regarded as a useful building block in process chemistry for scalable synthesis under appropriate regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 79.83
    methanol 75.71
    isopropanol 55.49
    water 0.25
    ethyl acetate 206.1
    n-propanol 80.22
    acetone 199.23
    n-butanol 84.01
    acetonitrile 138.56
    DMF 156.27
    toluene 150.99
    isobutanol 52.07
    1,4-dioxane 349.69
    methyl acetate 157.02
    THF 528.71
    2-butanone 200.28
    n-pentanol 57.55
    sec-butanol 63.4
    n-hexane 21.94
    ethylene glycol 19.64
    NMP 223.91
    cyclohexane 72.19
    DMSO 275.86
    n-butyl acetate 228.94
    n-octanol 61.97
    chloroform 642.93
    n-propyl acetate 130.66
    acetic acid 138.51
    dichloromethane 463.93
    cyclohexanone 335.07
    propylene glycol 30.97
    isopropyl acetate 108.26
    DMAc 147.09
    2-ethoxyethanol 101.8
    isopentanol 58.91
    n-heptane 56.89
    ethyl formate 114.82
    1,2-dichloroethane 279.7
    n-hexanol 109.44
    2-methoxyethanol 146.43
    isobutyl acetate 76.14
    tetrachloromethane 117.61
    n-pentyl acetate 128.49
    transcutol 521.56
    n-heptanol 64.97
    ethylbenzene 56.35
    MIBK 87.62
    2-propoxyethanol 166.23
    tert-butanol 68.6
    MTBE 83.35
    2-butoxyethanol 116.18
    propionic acid 112.86
    o-xylene 83.27
    formic acid 29.73
    diethyl ether 153.42
    m-xylene 80.94
    p-xylene 68.3
    chlorobenzene 224.66
    dimethyl carbonate 54.71
    n-octane 19.57
    formamide 51.3
    cyclopentanone 419.49
    2-pentanone 171.69
    anisole 119.47
    cyclopentyl methyl ether 224.28
    gamma-butyrolactone 419.36
    1-methoxy-2-propanol 121.9
    pyridine 403.61
    3-pentanone 149.94
    furfural 387.02
    n-dodecane 12.19
    diethylene glycol 110.63
    diisopropyl ether 48.63
    tert-amyl alcohol 64.18
    acetylacetone 202.19
    n-hexadecane 14.02
    acetophenone 118.66
    methyl propionate 139.94
    isopentyl acetate 140.1
    trichloroethylene 604.34
    n-nonanol 59.04
    cyclohexanol 103.47
    benzyl alcohol 88.94
    2-ethylhexanol 94.54
    isooctanol 51.55
    dipropyl ether 168.35
    1,2-dichlorobenzene 183.27
    ethyl lactate 51.75
    propylene carbonate 222.26
    n-methylformamide 82.78
    2-pentanol 58.82
    n-pentane 27.36
    1-propoxy-2-propanol 158.76
    1-methoxy-2-propyl acetate 164.0
    2-(2-methoxypropoxy) propanol 104.14
    mesitylene 51.26
    ε-caprolactone 279.02
    p-cymene 68.85
    epichlorohydrin 351.0
    1,1,1-trichloroethane 293.81
    2-aminoethanol 41.74
    morpholine-4-carbaldehyde 245.02
    sulfolane 391.53
    2,2,4-trimethylpentane 11.41
    2-methyltetrahydrofuran 306.44
    n-hexyl acetate 122.52
    isooctane 9.29
    2-(2-butoxyethoxy)ethanol 161.28
    sec-butyl acetate 80.9
    tert-butyl acetate 108.77
    decalin 22.97
    glycerin 55.36
    diglyme 311.51
    acrylic acid 103.79
    isopropyl myristate 60.26
    n-butyric acid 170.42
    acetyl acetate 146.26
    di(2-ethylhexyl) phthalate 54.31
    ethyl propionate 105.77
    nitromethane 220.12
    1,2-diethoxyethane 250.06
    benzonitrile 167.14
    trioctyl phosphate 41.94
    1-bromopropane 171.62
    gamma-valerolactone 382.81
    n-decanol 44.98
    triethyl phosphate 66.77
    4-methyl-2-pentanol 33.94
    propionitrile 129.65
    vinylene carbonate 207.26
    1,1,2-trichlorotrifluoroethane 246.54
    DMS 91.2
    cumene 36.65
    2-octanol 43.75
    2-hexanone 122.65
    octyl acetate 75.77
    limonene 112.07
    1,2-dimethoxyethane 189.04
    ethyl orthosilicate 67.79
    tributyl phosphate 52.54
    diacetone alcohol 106.08
    N,N-dimethylaniline 68.86
    acrylonitrile 153.96
    aniline 156.12
    1,3-propanediol 64.31
    bromobenzene 242.96
    dibromomethane 336.22
    1,1,2,2-tetrachloroethane 437.74
    2-methyl-cyclohexyl acetate 108.13
    tetrabutyl urea 67.66
    diisobutyl methanol 59.6
    2-phenylethanol 118.66
    styrene 84.58
    dioctyl adipate 89.65
    dimethyl sulfate 85.35
    ethyl butyrate 167.86
    methyl lactate 61.08
    butyl lactate 86.82
    diethyl carbonate 95.9
    propanediol butyl ether 82.66
    triethyl orthoformate 121.84
    p-tert-butyltoluene 65.41
    methyl 4-tert-butylbenzoate 110.89
    morpholine 307.44
    tert-butylamine 50.78
    n-dodecanol 37.16
    dimethoxymethane 145.26
    ethylene carbonate 168.71
    cyrene 101.26
    2-ethoxyethyl acetate 173.56
    2-ethylhexyl acetate 132.03
    1,2,4-trichlorobenzene 218.86
    4-methylpyridine 268.59
    dibutyl ether 127.22
    2,6-dimethyl-4-heptanol 59.6
    DEF 167.63
    dimethyl isosorbide 203.93
    tetrachloroethylene 329.33
    eugenol 97.51
    triacetin 140.21
    span 80 115.02
    1,4-butanediol 26.12
    1,1-dichloroethane 240.11
    2-methyl-1-pentanol 49.31
    methyl formate 73.58
    2-methyl-1-butanol 59.55
    n-decane 22.67
    butyronitrile 138.15
    3,7-dimethyl-1-octanol 63.2
    1-chlorooctane 66.95
    1-chlorotetradecane 27.35
    n-nonane 23.42
    undecane 15.67
    tert-butylcyclohexane 17.22
    cyclooctane 30.9
    cyclopentanol 108.67
    tetrahydropyran 328.52
    tert-amyl methyl ether 78.63
    2,5,8-trioxanonane 217.53
    1-hexene 57.19
    2-isopropoxyethanol 75.3
    2,2,2-trifluoroethanol 56.61
    methyl butyrate 130.13

    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