Hexanal-1,3-dithiane

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  • Identifiers

    CAS number
    21777-32-2

    Molecular formula
    C9H18S2

    SMILES
    CCCCCC1SCCCS1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 61.63%
    Onion 50.08%
    Alliaceous 46.03%
    Green 43.93%
    Tropical 43.89%
    Meaty 41.44%
    Fruity 40.6%
    Roasted 38.64%
    Fatty 37.82%
    Savory 35.55%

     

    Flavor
    Green 46.95%
    Sulfurous 37.64%
    Tropical 30.78%
    Roasted 29.02%
    Metallic 26.72%
    Vegetable 25.33%
    Alliaceous 23.11%
    Tomato leaf 22.15%
    Violet-leaf 22.08%
    Mushroom 21.94%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    5.67 (weak acid)

    Molecular weight
    190.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    279°C

    Flash point

    • 127.57 ˚C est.

  • Synonyms

    • Hexanal-1,3-dithiane
    • 21777-32-2
    • DTXSID60176179
    • RefChem:146102
    • DTXCID1098670
    • 2-Pentyl-1,3-dithiane
    • 1,3-Dithiane, 2-pentyl-
    • 2-pentyl-[1,3]dithiane
    • 2-Pentyl-1,3-dithiane #
    • SCHEMBL8047846
    • IEZIRVFWMLLTLQ-UHFFFAOYSA-N
    • 1,3-Dithiacyclohexane, 2-pentyl-
    • H42834
    • 21777-32-2

  • Applications

    Hexanal-1,3-dithiane (CAS 21777-32-2) is a dithiane aldehyde protecting group used as a masked aldehyde and a versatile building block in multi-step synthesis. In pharmaceutical and specialty chemical manufacturing, it is treated as an intermediate that can serve as a precursor to aldehyde units and enables construction of hexanal-derived fragments after deprotection. It is commonly employed as a protecting group for aldehyde/ketone functionality in complex synthetic sequences, allowing subsequent steps to proceed without disturbing the aldehyde function. In research and development, this dithiane also serves as a platform for umpolung-type sequences and provides a useful tool for reaction discovery, with applications in materials and polymer contexts where controlled introduction of aldehyde functionality is desired after deprotection. These applications support production in pharmaceuticals, specialty chemicals, and materials, subject to process formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2815.44
    methanol 1060.55
    isopropanol 2609.99
    water 0.02
    ethyl acetate 7921.25
    n-propanol 2816.82
    acetone 10762.96
    n-butanol 3172.9
    acetonitrile 3416.93
    DMF 3979.78
    toluene 5887.88
    isobutanol 2295.79
    1,4-dioxane 12612.58
    methyl acetate 4752.73
    THF 17904.78
    2-butanone 7660.24
    n-pentanol 1926.26
    sec-butanol 2386.87
    n-hexane 1406.68
    ethylene glycol 128.04
    NMP 3397.06
    cyclohexane 5159.87
    DMSO 5926.43
    n-butyl acetate 10854.52
    n-octanol 1263.02
    chloroform 10415.59
    n-propyl acetate 4491.29
    acetic acid 1699.17
    dichloromethane 9860.61
    cyclohexanone 12280.37
    propylene glycol 334.8
    isopropyl acetate 5042.23
    DMAc 2657.29
    2-ethoxyethanol 2110.98
    isopentanol 2758.11
    n-heptane 2010.49
    ethyl formate 2854.99
    1,2-dichloroethane 8903.45
    n-hexanol 3633.79
    2-methoxyethanol 3069.79
    isobutyl acetate 2576.64
    tetrachloromethane 2323.03
    n-pentyl acetate 3565.43
    transcutol 9708.94
    n-heptanol 1280.66
    ethylbenzene 1598.23
    MIBK 3681.76
    2-propoxyethanol 4253.43
    tert-butanol 3241.78
    MTBE 6334.23
    2-butoxyethanol 1903.93
    propionic acid 1652.76
    o-xylene 2069.26
    formic acid 130.0
    diethyl ether 10482.83
    m-xylene 2487.94
    p-xylene 1773.48
    chlorobenzene 4936.68
    dimethyl carbonate 1012.37
    n-octane 532.96
    formamide 346.52
    cyclopentanone 10073.62
    2-pentanone 8094.97
    anisole 2576.83
    cyclopentyl methyl ether 8455.44
    gamma-butyrolactone 7297.52
    1-methoxy-2-propanol 2704.36
    pyridine 10361.92
    3-pentanone 5278.42
    furfural 5023.72
    n-dodecane 248.64
    diethylene glycol 1348.2
    diisopropyl ether 2993.18
    tert-amyl alcohol 2325.17
    acetylacetone 6322.15
    n-hexadecane 316.33
    acetophenone 2025.61
    methyl propionate 3887.26
    isopentyl acetate 6549.95
    trichloroethylene 11522.89
    n-nonanol 1144.01
    cyclohexanol 4223.97
    benzyl alcohol 1439.15
    2-ethylhexanol 2721.34
    isooctanol 1086.13
    dipropyl ether 7838.85
    1,2-dichlorobenzene 3357.31
    ethyl lactate 709.03
    propylene carbonate 4035.15
    n-methylformamide 1480.51
    2-pentanol 2408.25
    n-pentane 1483.69
    1-propoxy-2-propanol 4021.28
    1-methoxy-2-propyl acetate 5027.35
    2-(2-methoxypropoxy) propanol 1320.71
    mesitylene 1537.43
    ε-caprolactone 7823.66
    p-cymene 1377.41
    epichlorohydrin 9137.56
    1,1,1-trichloroethane 8772.35
    2-aminoethanol 437.5
    morpholine-4-carbaldehyde 4865.18
    sulfolane 6132.41
    2,2,4-trimethylpentane 436.11
    2-methyltetrahydrofuran 13320.46
    n-hexyl acetate 3537.75
    isooctane 428.28
    2-(2-butoxyethoxy)ethanol 2244.36
    sec-butyl acetate 2810.33
    tert-butyl acetate 4903.76
    decalin 840.06
    glycerin 397.03
    diglyme 5826.65
    acrylic acid 943.64
    isopropyl myristate 1324.21
    n-butyric acid 4113.33
    acetyl acetate 3505.56
    di(2-ethylhexyl) phthalate 701.83
    ethyl propionate 3031.66
    nitromethane 3490.78
    1,2-diethoxyethane 8768.37
    benzonitrile 3176.12
    trioctyl phosphate 603.39
    1-bromopropane 7645.66
    gamma-valerolactone 9757.16
    n-decanol 811.56
    triethyl phosphate 1193.18
    4-methyl-2-pentanol 1243.48
    propionitrile 3531.09
    vinylene carbonate 3127.72
    1,1,2-trichlorotrifluoroethane 3278.09
    DMS 1720.93
    cumene 768.57
    2-octanol 923.64
    2-hexanone 4526.47
    octyl acetate 1497.16
    limonene 3016.01
    1,2-dimethoxyethane 6343.7
    ethyl orthosilicate 1329.6
    tributyl phosphate 887.24
    diacetone alcohol 2652.39
    N,N-dimethylaniline 1251.68
    acrylonitrile 2969.85
    aniline 3640.47
    1,3-propanediol 1201.45
    bromobenzene 6182.18
    dibromomethane 8488.41
    1,1,2,2-tetrachloroethane 8444.46
    2-methyl-cyclohexyl acetate 2352.5
    tetrabutyl urea 1135.96
    diisobutyl methanol 1639.58
    2-phenylethanol 2104.37
    styrene 2457.67
    dioctyl adipate 1451.99
    dimethyl sulfate 1207.48
    ethyl butyrate 5726.92
    methyl lactate 743.6
    butyl lactate 1487.96
    diethyl carbonate 2542.53
    propanediol butyl ether 1137.99
    triethyl orthoformate 3365.59
    p-tert-butyltoluene 1373.58
    methyl 4-tert-butylbenzoate 1306.77
    morpholine 12184.71
    tert-butylamine 2643.02
    n-dodecanol 621.95
    dimethoxymethane 4602.53
    ethylene carbonate 3512.19
    cyrene 1009.66
    2-ethoxyethyl acetate 4248.11
    2-ethylhexyl acetate 5342.83
    1,2,4-trichlorobenzene 3359.94
    4-methylpyridine 8578.86
    dibutyl ether 4821.42
    2,6-dimethyl-4-heptanol 1639.58
    DEF 5457.12
    dimethyl isosorbide 2712.4
    tetrachloroethylene 5372.52
    eugenol 1017.96
    triacetin 2036.23
    span 80 1500.51
    1,4-butanediol 388.17
    1,1-dichloroethane 8463.22
    2-methyl-1-pentanol 1593.57
    methyl formate 1233.24
    2-methyl-1-butanol 2248.97
    n-decane 571.05
    butyronitrile 5401.39
    3,7-dimethyl-1-octanol 1558.39
    1-chlorooctane 1713.18
    1-chlorotetradecane 593.32
    n-nonane 649.29
    undecane 354.67
    tert-butylcyclohexane 610.91
    cyclooctane 1565.24
    cyclopentanol 3509.94
    tetrahydropyran 19229.33
    tert-amyl methyl ether 3566.04
    2,5,8-trioxanonane 2755.43
    1-hexene 3738.47
    2-isopropoxyethanol 1620.95
    2,2,2-trifluoroethanol 384.57
    methyl butyrate 4304.45

    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