Butanal dibenzyl thioacetal

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  • Identifiers

    CAS number
    101780-73-8

    Molecular formula
    C18H22S2

    SMILES
    CCCC(SCC1=CC=CC=C1)SCC2=CC=CC=C2

  • Odor profile

    Fragrance
    Fruity 81.1%
    Sulfurous 50.15%
    Green 42.53%
    Tropical 40.17%
    Burnt 39.07%
    Earthy 37.91%
    Roasted 32.82%
    Meaty 32.44%
    Floral 32.41%
    Mushroom 31.98%

     

    Flavor
    Green 59.08%
    Sulfurous 38.64%
    Metallic 36.93%
    Onion 28.7%
    Vegetable 27.83%
    Tropical 27.55%
    Meaty 26.53%
    Sulfury 24.69%
    Roasted 24.59%
    Alliaceous 24.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    6.64 (neutral)

    Molecular weight
    302.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    432°C

    Flash point

    • 201.3 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Butanal dibenzyl thioacetal
    • FEMA No. 4589
    • Butyraldehyde, dibenzyl mercaptal
    • UNII-IYH666B70X
    • IYH666B70X
    • 1,1'-(butane-1,1-diyl-bis(sulfanediylmethanediyl))dibenzene
    • 101780-73-8
    • DTXSID30144183
    • 1,1-BIS(BENZYLTHIO)BUTANE
    • DTXCID4066674
    • Q27280955

  • Applications

    Butanal dibenzyl thioacetal (CAS 101780-73-8) is primarily used in organic synthesis as an aldehyde-protecting group (a dithiane) that allows chemists to mask the carbonyl during multi-step sequences and to enable Corey-Seebach-type umpolung strategies. It serves as a versatile synthetic intermediate, commonly employed in pharmaceutical, agrochemical, and fine-chemical development to build complex molecules, and can be deprotected under suitable conditions to reveal the aldehyde at a later stage. The compound is also utilized as a masked aldehyde building block for sequence-controlled reactions, enabling selective C–C bond formation, cross-coupling, or late-stage functionalization in research and process development. In addition, it is used in academia and industry as a starting material for preparing related dithiane derivatives used in further synthetic elaboration.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 68.27
    methanol 27.79
    isopropanol 53.36
    water 0.0
    ethyl acetate 1190.42
    n-propanol 87.82
    acetone 1291.32
    n-butanol 111.18
    acetonitrile 190.82
    DMF 1007.98
    toluene 1301.85
    isobutanol 75.82
    1,4-dioxane 2225.28
    methyl acetate 730.3
    THF 3719.83
    2-butanone 1075.35
    n-pentanol 97.85
    sec-butanol 82.29
    n-hexane 69.61
    ethylene glycol 3.57
    NMP 1260.26
    cyclohexane 380.44
    DMSO 646.38
    n-butyl acetate 1081.35
    n-octanol 77.33
    chloroform 2536.96
    n-propyl acetate 740.43
    acetic acid 113.0
    dichloromethane 3169.93
    cyclohexanone 2682.16
    propylene glycol 13.78
    isopropyl acetate 783.2
    DMAc 1218.2
    2-ethoxyethanol 201.57
    isopentanol 124.02
    n-heptane 120.7
    ethyl formate 354.08
    1,2-dichloroethane 2830.87
    n-hexanol 147.24
    2-methoxyethanol 257.3
    isobutyl acetate 493.39
    tetrachloromethane 295.81
    n-pentyl acetate 511.0
    transcutol 1644.5
    n-heptanol 75.62
    ethylbenzene 359.91
    MIBK 592.14
    2-propoxyethanol 318.83
    tert-butanol 106.7
    MTBE 537.8
    2-butoxyethanol 180.33
    propionic acid 110.87
    o-xylene 470.1
    formic acid 8.56
    diethyl ether 995.18
    m-xylene 498.71
    p-xylene 393.7
    chlorobenzene 1363.3
    dimethyl carbonate 338.32
    n-octane 36.09
    formamide 34.18
    cyclopentanone 2686.75
    2-pentanone 1125.76
    anisole 809.63
    cyclopentyl methyl ether 1582.98
    gamma-butyrolactone 1959.25
    1-methoxy-2-propanol 218.36
    pyridine 2223.09
    3-pentanone 1055.22
    furfural 1365.95
    n-dodecane 20.29
    diethylene glycol 97.44
    diisopropyl ether 304.89
    tert-amyl alcohol 112.62
    acetylacetone 1533.78
    n-hexadecane 26.38
    acetophenone 725.67
    methyl propionate 779.96
    isopentyl acetate 873.06
    trichloroethylene 4488.43
    n-nonanol 93.47
    cyclohexanol 280.04
    benzyl alcohol 284.0
    2-ethylhexanol 197.06
    isooctanol 86.43
    dipropyl ether 923.04
    1,2-dichlorobenzene 1104.57
    ethyl lactate 134.66
    propylene carbonate 948.21
    n-methylformamide 170.73
    2-pentanol 98.17
    n-pentane 53.71
    1-propoxy-2-propanol 353.13
    1-methoxy-2-propyl acetate 1092.92
    2-(2-methoxypropoxy) propanol 274.1
    mesitylene 279.73
    ε-caprolactone 1526.6
    p-cymene 220.98
    epichlorohydrin 3224.69
    1,1,1-trichloroethane 1878.72
    2-aminoethanol 16.13
    morpholine-4-carbaldehyde 1417.78
    sulfolane 1845.58
    2,2,4-trimethylpentane 35.47
    2-methyltetrahydrofuran 1922.45
    n-hexyl acetate 494.22
    isooctane 28.15
    2-(2-butoxyethoxy)ethanol 388.88
    sec-butyl acetate 539.96
    tert-butyl acetate 899.51
    decalin 114.59
    glycerin 22.67
    diglyme 1163.86
    acrylic acid 82.52
    isopropyl myristate 250.62
    n-butyric acid 336.78
    acetyl acetate 744.36
    di(2-ethylhexyl) phthalate 161.59
    ethyl propionate 632.28
    nitromethane 492.02
    1,2-diethoxyethane 1430.01
    benzonitrile 539.41
    trioctyl phosphate 106.82
    1-bromopropane 1224.14
    gamma-valerolactone 2759.85
    n-decanol 70.82
    triethyl phosphate 290.66
    4-methyl-2-pentanol 79.62
    propionitrile 209.72
    vinylene carbonate 812.5
    1,1,2-trichlorotrifluoroethane 792.07
    DMS 562.72
    cumene 192.62
    2-octanol 61.03
    2-hexanone 662.31
    octyl acetate 261.87
    limonene 419.82
    1,2-dimethoxyethane 1044.18
    ethyl orthosilicate 294.57
    tributyl phosphate 167.67
    diacetone alcohol 458.72
    N,N-dimethylaniline 429.58
    acrylonitrile 236.06
    aniline 560.74
    1,3-propanediol 47.73
    bromobenzene 1828.39
    dibromomethane 1950.43
    1,1,2,2-tetrachloroethane 3041.81
    2-methyl-cyclohexyl acetate 539.33
    tetrabutyl urea 243.01
    diisobutyl methanol 148.08
    2-phenylethanol 303.49
    styrene 596.37
    dioctyl adipate 365.33
    dimethyl sulfate 506.18
    ethyl butyrate 896.07
    methyl lactate 141.47
    butyl lactate 218.02
    diethyl carbonate 474.92
    propanediol butyl ether 114.89
    triethyl orthoformate 600.61
    p-tert-butyltoluene 208.43
    methyl 4-tert-butylbenzoate 412.66
    morpholine 1866.78
    tert-butylamine 76.23
    n-dodecanol 58.33
    dimethoxymethane 1041.86
    ethylene carbonate 734.98
    cyrene 333.77
    2-ethoxyethyl acetate 811.77
    2-ethylhexyl acetate 770.0
    1,2,4-trichlorobenzene 1249.31
    4-methylpyridine 1899.17
    dibutyl ether 562.16
    2,6-dimethyl-4-heptanol 148.08
    DEF 1330.93
    dimethyl isosorbide 912.79
    tetrachloroethylene 1602.43
    eugenol 292.81
    triacetin 540.18
    span 80 236.79
    1,4-butanediol 19.27
    1,1-dichloroethane 1683.47
    2-methyl-1-pentanol 120.42
    methyl formate 200.27
    2-methyl-1-butanol 118.4
    n-decane 43.11
    butyronitrile 301.48
    3,7-dimethyl-1-octanol 137.01
    1-chlorooctane 200.81
    1-chlorotetradecane 76.27
    n-nonane 40.92
    undecane 27.79
    tert-butylcyclohexane 73.66
    cyclooctane 116.09
    cyclopentanol 231.13
    tetrahydropyran 2580.93
    tert-amyl methyl ether 440.94
    2,5,8-trioxanonane 640.84
    1-hexene 261.43
    2-isopropoxyethanol 189.7
    2,2,2-trifluoroethanol 40.38
    methyl butyrate 825.01

    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