2-(Methyldithio)isobutyraldehyde

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  • Identifiers

    CAS number
    67952-60-7

    Molecular formula
    C5H10OS2

    SMILES
    CC(C)(C=O)SSC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 63.56%
    Onion 60.4%
    Garlic 46.54%
    Alliaceous 46.53%
    Meaty 45.04%
    Vegetable 42.66%
    Savory 41.36%
    Green 38.68%
    Cooked 36.71%
    Roasted 36.57%

     

    Flavor
    Sulfurous 54.99%
    Onion 51.53%
    Meaty 43.69%
    Garlic 38.11%
    Sulfury 37.99%
    Cabbage 37.92%
    Cooked 31.32%
    Alliaceous 28.7%
    Roasted 28.38%
    Green 27.25%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    5.43 (weak acid)

    Molecular weight
    150.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 80.00 to 83.00 °C. @ 760.00 mm Hg

    Boiling point

    • 46.00 °C. @ 1.00 mm Hg

    Flash point

    • 73.61 ˚C est.

    Solubility expt.

    • very slightly
    • very slightly soluble in water;soluble in alcohol and oils

  • Synonyms

    • 2-(Methyldithio)isobutyraldehyde
    • 67952-60-7
    • 2-(methyldithio)-isobutyraldehyde
    • 2-methyl-2-(methyldithio)propanal
    • 2-methyl-2-(methyldisulfanyl)propanal
    • Propanal, 2-methyl-2-(methyldithio)-
    • alpha-(Methyldithio)isobutyraldehyde
    • EINECS 267-914-1
    • 3D5G4AZ6L5
    • 2-Methyl-2-(methyldithio)propionaldehyde
    • DTXSID9070903
    • FEMA NO. 3866
    • .ALPHA.-(METHYLDITHIO)ISOBUTYRALDEHYDE
    • 2-METHYL-2-(METHYLDITHIO)PROPANAL [FHFI]
    • cocoa propanal
    • UNII-3D5G4AZ6L5
    • SCHEMBL526477
    • DTXCID5045332
    • FEMA 3866
    • 2-(Methydithio) isobutylraldehyde
    • CHEBI:173635
    • 2-methyl-2-(methyldithio )propanal
    • 2-Methyl-2-(methyldithio)-Propanal
    • MFCD00142943
    • 2-methyl-2-(methyldisulanyl)propanal
    • NS00022662
    • G84793
    • Q27257059

  • Applications

    2-(Methyldithio)isobutyraldehyde is typically used as an organic synthesis intermediate, especially to introduce sulfur functionality into downstream products. It serves as a precursor for sulfur-containing fragrance and flavor compounds, and is commonly evaluated as a building block in pharmaceutical and agrochemical synthesis. In polymer, coating, and ink chemistry, it provides a functional aldehyde handle for subsequent transformations to incorporate sulfur groups. It may also be used as a fragrance precursor or odorant component in cosmetics, personal care, and household cleaning formulations, subject to formulation limits and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 287.69
    methanol 377.49
    isopropanol 181.07
    water 6.11
    ethyl acetate 358.23
    n-propanol 203.57
    acetone 347.75
    n-butanol 201.86
    acetonitrile 300.43
    DMF 425.11
    toluene 250.97
    isobutanol 142.95
    1,4-dioxane 532.61
    methyl acetate 346.98
    THF 617.04
    2-butanone 320.88
    n-pentanol 142.75
    sec-butanol 168.55
    n-hexane 30.25
    ethylene glycol 94.17
    NMP 530.67
    cyclohexane 64.34
    DMSO 283.64
    n-butyl acetate 361.31
    n-octanol 141.05
    chloroform 1036.8
    n-propyl acetate 247.67
    acetic acid 408.89
    dichloromethane 722.37
    cyclohexanone 561.71
    propylene glycol 101.53
    isopropyl acetate 251.33
    DMAc 354.55
    2-ethoxyethanol 311.68
    isopentanol 165.55
    n-heptane 49.56
    ethyl formate 286.64
    1,2-dichloroethane 362.17
    n-hexanol 247.4
    2-methoxyethanol 451.17
    isobutyl acetate 166.13
    tetrachloromethane 274.39
    n-pentyl acetate 233.14
    transcutol 852.31
    n-heptanol 135.36
    ethylbenzene 129.32
    MIBK 221.06
    2-propoxyethanol 423.77
    tert-butanol 238.44
    MTBE 248.87
    2-butoxyethanol 257.25
    propionic acid 244.5
    o-xylene 188.72
    formic acid 218.07
    diethyl ether 268.67
    m-xylene 212.06
    p-xylene 167.0
    chlorobenzene 353.84
    dimethyl carbonate 142.64
    n-octane 22.73
    formamide 226.42
    cyclopentanone 510.92
    2-pentanone 324.8
    anisole 318.59
    cyclopentyl methyl ether 366.4
    gamma-butyrolactone 581.77
    1-methoxy-2-propanol 327.76
    pyridine 397.05
    3-pentanone 240.59
    furfural 703.19
    n-dodecane 17.66
    diethylene glycol 328.88
    diisopropyl ether 117.49
    tert-amyl alcohol 206.31
    acetylacetone 396.81
    n-hexadecane 20.25
    acetophenone 309.74
    methyl propionate 262.22
    isopentyl acetate 308.6
    trichloroethylene 947.62
    n-nonanol 123.27
    cyclohexanol 266.14
    benzyl alcohol 226.25
    2-ethylhexanol 168.35
    isooctanol 110.13
    dipropyl ether 204.24
    1,2-dichlorobenzene 383.76
    ethyl lactate 145.61
    propylene carbonate 440.38
    n-methylformamide 270.96
    2-pentanol 150.98
    n-pentane 36.94
    1-propoxy-2-propanol 322.33
    1-methoxy-2-propyl acetate 381.91
    2-(2-methoxypropoxy) propanol 250.77
    mesitylene 155.78
    ε-caprolactone 499.22
    p-cymene 143.17
    epichlorohydrin 589.43
    1,1,1-trichloroethane 626.13
    2-aminoethanol 148.87
    morpholine-4-carbaldehyde 619.8
    sulfolane 571.7
    2,2,4-trimethylpentane 29.99
    2-methyltetrahydrofuran 465.33
    n-hexyl acetate 289.13
    isooctane 26.34
    2-(2-butoxyethoxy)ethanol 325.19
    sec-butyl acetate 195.43
    tert-butyl acetate 329.37
    decalin 44.94
    glycerin 169.48
    diglyme 567.89
    acrylic acid 245.15
    isopropyl myristate 128.35
    n-butyric acid 353.95
    acetyl acetate 296.51
    di(2-ethylhexyl) phthalate 124.8
    ethyl propionate 209.49
    nitromethane 596.58
    1,2-diethoxyethane 353.84
    benzonitrile 359.12
    trioctyl phosphate 91.32
    1-bromopropane 225.74
    gamma-valerolactone 764.88
    n-decanol 89.92
    triethyl phosphate 145.6
    4-methyl-2-pentanol 102.25
    propionitrile 232.72
    vinylene carbonate 462.66
    1,1,2-trichlorotrifluoroethane 497.06
    DMS 232.3
    cumene 102.94
    2-octanol 101.42
    2-hexanone 229.14
    octyl acetate 151.77
    limonene 201.72
    1,2-dimethoxyethane 468.23
    ethyl orthosilicate 156.95
    tributyl phosphate 114.85
    diacetone alcohol 315.29
    N,N-dimethylaniline 208.33
    acrylonitrile 297.84
    aniline 256.89
    1,3-propanediol 220.94
    bromobenzene 368.63
    dibromomethane 465.17
    1,1,2,2-tetrachloroethane 684.02
    2-methyl-cyclohexyl acetate 222.78
    tetrabutyl urea 143.26
    diisobutyl methanol 128.57
    2-phenylethanol 275.48
    styrene 166.5
    dioctyl adipate 172.28
    dimethyl sulfate 220.37
    ethyl butyrate 267.02
    methyl lactate 163.56
    butyl lactate 189.39
    diethyl carbonate 183.83
    propanediol butyl ether 233.3
    triethyl orthoformate 215.47
    p-tert-butyltoluene 152.85
    methyl 4-tert-butylbenzoate 271.41
    morpholine 521.86
    tert-butylamine 161.4
    n-dodecanol 70.54
    dimethoxymethane 318.72
    ethylene carbonate 357.42
    cyrene 290.07
    2-ethoxyethyl acetate 327.38
    2-ethylhexyl acetate 254.52
    1,2,4-trichlorobenzene 455.67
    4-methylpyridine 465.95
    dibutyl ether 162.28
    2,6-dimethyl-4-heptanol 128.57
    DEF 349.39
    dimethyl isosorbide 465.99
    tetrachloroethylene 515.71
    eugenol 265.37
    triacetin 298.39
    span 80 225.6
    1,4-butanediol 102.64
    1,1-dichloroethane 474.56
    2-methyl-1-pentanol 130.22
    methyl formate 259.7
    2-methyl-1-butanol 149.3
    n-decane 29.73
    butyronitrile 272.72
    3,7-dimethyl-1-octanol 143.18
    1-chlorooctane 115.94
    1-chlorotetradecane 48.7
    n-nonane 28.88
    undecane 21.81
    tert-butylcyclohexane 44.58
    cyclooctane 35.03
    cyclopentanol 229.95
    tetrahydropyran 436.86
    tert-amyl methyl ether 226.57
    2,5,8-trioxanonane 397.87
    1-hexene 96.88
    2-isopropoxyethanol 235.85
    2,2,2-trifluoroethanol 213.84
    methyl butyrate 278.97

    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