Butane, 3-methyl-1,1-bis(methylthio)-

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  • Identifiers

    CAS number
    72928-33-7

    Molecular formula
    C7H16S2

    SMILES
    CC(C)CC(SC)SC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 75.66%
    Onion 59.22%
    Meaty 57.53%
    Vegetable 56.84%
    Green 54.25%
    Alliaceous 50.74%
    Savory 48.04%
    Roasted 46.15%
    Garlic 46.03%
    Tropical 40.51%

     

    Flavor
    Sulfurous 61.58%
    Onion 51.12%
    Green 48.01%
    Garlic 38.49%
    Alliaceous 34.1%
    Sulfury 32.61%
    Meaty 30.11%
    Metallic 27.8%
    Tropical 25.33%
    Cabbage 25.23%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    5.84 (weak acid)

    Molecular weight
    164.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    212°C

    Flash point

    • 69.71 ˚C est.

  • Synonyms

    • Butane, 3-methyl-1,1-bis(methylthio)-
    • Isovaleraldehyde, dimethyl thioacetal
    • 3-Methyl-1,1-bis(methylthio)butane
    • EINECS 277-066-4
    • DTXSID8072665
    • RefChem:122005
    • DTXCID4047418
    • 277-066-4
    • 72928-33-7
    • 3-methyl-1,1-bis(methylsulfanyl)butane
    • SCHEMBL15796415
    • JKSYPILEIRVFAL-UHFFFAOYSA-N
    • NS00060017
    • 72928-33-7

  • Applications

    For Butane, 3-methyl-1,1-bis(methylthio)- (CAS 72928-33-7), it serves as a chemical intermediate and odorant with multiple commercial applications. In perfumery and fragrance, it can act as a sulfur-containing note or fragrance ingredient; in flavor research, it may be evaluated as a flavor/aroma compound. In cosmetics and personal care, it may be used as a fragrance additive after formulation studies. In household products, it can function as a fragrance component in cleaners, detergents, and air fresheners. In industrial manufacturing, it is employed as a building block or intermediate in the synthesis of specialty chemicals or as a precursor for further chemical transformations. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 344.04
    methanol 228.32
    isopropanol 445.7
    water 0.11
    ethyl acetate 805.88
    n-propanol 454.38
    acetone 1169.86
    n-butanol 534.28
    acetonitrile 439.87
    DMF 802.28
    toluene 986.19
    isobutanol 479.23
    1,4-dioxane 1459.91
    methyl acetate 703.01
    THF 3040.55
    2-butanone 1058.59
    n-pentanol 356.1
    sec-butanol 524.18
    n-hexane 553.73
    ethylene glycol 53.03
    NMP 1272.01
    cyclohexane 1124.31
    DMSO 869.74
    n-butyl acetate 1418.14
    n-octanol 531.71
    chloroform 1821.01
    n-propyl acetate 582.83
    acetic acid 275.67
    dichloromethane 1442.27
    cyclohexanone 2339.2
    propylene glycol 120.04
    isopropyl acetate 656.5
    DMAc 679.79
    2-ethoxyethanol 310.43
    isopentanol 532.85
    n-heptane 835.51
    ethyl formate 393.64
    1,2-dichloroethane 1109.49
    n-hexanol 925.49
    2-methoxyethanol 478.62
    isobutyl acetate 505.56
    tetrachloromethane 639.39
    n-pentyl acetate 714.16
    transcutol 987.72
    n-heptanol 488.91
    ethylbenzene 441.07
    MIBK 715.82
    2-propoxyethanol 838.44
    tert-butanol 760.32
    MTBE 1110.99
    2-butoxyethanol 481.6
    propionic acid 356.28
    o-xylene 596.87
    formic acid 36.53
    diethyl ether 1083.24
    m-xylene 700.85
    p-xylene 556.78
    chlorobenzene 954.05
    dimethyl carbonate 244.99
    n-octane 270.35
    formamide 56.71
    cyclopentanone 2515.3
    2-pentanone 1096.97
    anisole 568.56
    cyclopentyl methyl ether 1866.09
    gamma-butyrolactone 1834.7
    1-methoxy-2-propanol 519.96
    pyridine 1088.8
    3-pentanone 914.27
    furfural 1103.06
    n-dodecane 151.46
    diethylene glycol 344.63
    diisopropyl ether 578.6
    tert-amyl alcohol 682.09
    acetylacetone 972.62
    n-hexadecane 179.94
    acetophenone 529.43
    methyl propionate 621.06
    isopentyl acetate 1240.7
    trichloroethylene 1691.58
    n-nonanol 457.54
    cyclohexanol 1097.53
    benzyl alcohol 359.98
    2-ethylhexanol 809.96
    isooctanol 421.93
    dipropyl ether 1370.08
    1,2-dichlorobenzene 823.18
    ethyl lactate 234.01
    propylene carbonate 1031.33
    n-methylformamide 268.84
    2-pentanol 524.58
    n-pentane 459.65
    1-propoxy-2-propanol 910.43
    1-methoxy-2-propyl acetate 917.11
    2-(2-methoxypropoxy) propanol 393.03
    mesitylene 545.65
    ε-caprolactone 1511.23
    p-cymene 519.1
    epichlorohydrin 1504.31
    1,1,1-trichloroethane 1572.31
    2-aminoethanol 120.19
    morpholine-4-carbaldehyde 960.71
    sulfolane 2275.72
    2,2,4-trimethylpentane 227.84
    2-methyltetrahydrofuran 2316.21
    n-hexyl acetate 958.89
    isooctane 206.75
    2-(2-butoxyethoxy)ethanol 537.05
    sec-butyl acetate 465.45
    tert-butyl acetate 885.35
    decalin 375.37
    glycerin 140.69
    diglyme 993.85
    acrylic acid 251.0
    isopropyl myristate 463.52
    n-butyric acid 688.92
    acetyl acetate 503.31
    di(2-ethylhexyl) phthalate 284.8
    ethyl propionate 508.62
    nitromethane 481.96
    1,2-diethoxyethane 853.11
    benzonitrile 636.28
    trioctyl phosphate 283.47
    1-bromopropane 1113.91
    gamma-valerolactone 1790.74
    n-decanol 343.67
    triethyl phosphate 347.63
    4-methyl-2-pentanol 348.32
    propionitrile 578.95
    vinylene carbonate 725.66
    1,1,2-trichlorotrifluoroethane 762.79
    DMS 473.36
    cumene 328.58
    2-octanol 431.54
    2-hexanone 763.29
    octyl acetate 521.06
    limonene 985.31
    1,2-dimethoxyethane 798.25
    ethyl orthosilicate 359.95
    tributyl phosphate 319.52
    diacetone alcohol 701.0
    N,N-dimethylaniline 421.81
    acrylonitrile 467.52
    aniline 603.65
    1,3-propanediol 220.46
    bromobenzene 1173.63
    dibromomethane 1322.41
    1,1,2,2-tetrachloroethane 1564.07
    2-methyl-cyclohexyl acetate 743.56
    tetrabutyl urea 428.54
    diisobutyl methanol 544.64
    2-phenylethanol 558.17
    styrene 518.95
    dioctyl adipate 484.61
    dimethyl sulfate 400.39
    ethyl butyrate 852.88
    methyl lactate 257.38
    butyl lactate 453.07
    diethyl carbonate 458.32
    propanediol butyl ether 415.35
    triethyl orthoformate 585.3
    p-tert-butyltoluene 527.44
    methyl 4-tert-butylbenzoate 566.96
    morpholine 1369.64
    tert-butylamine 597.73
    n-dodecanol 274.47
    dimethoxymethane 643.11
    ethylene carbonate 680.43
    cyrene 433.87
    2-ethoxyethyl acetate 630.3
    2-ethylhexyl acetate 1110.21
    1,2,4-trichlorobenzene 893.72
    4-methylpyridine 1230.48
    dibutyl ether 922.5
    2,6-dimethyl-4-heptanol 544.64
    DEF 853.22
    dimethyl isosorbide 928.3
    tetrachloroethylene 1048.27
    eugenol 420.91
    triacetin 540.33
    span 80 497.02
    1,4-butanediol 107.94
    1,1-dichloroethane 1278.35
    2-methyl-1-pentanol 361.18
    methyl formate 274.3
    2-methyl-1-butanol 522.63
    n-decane 272.84
    butyronitrile 731.05
    3,7-dimethyl-1-octanol 546.73
    1-chlorooctane 669.17
    1-chlorotetradecane 272.12
    n-nonane 320.06
    undecane 192.65
    tert-butylcyclohexane 335.86
    cyclooctane 527.87
    cyclopentanol 1022.25
    tetrahydropyran 2248.48
    tert-amyl methyl ether 924.04
    2,5,8-trioxanonane 627.35
    1-hexene 800.04
    2-isopropoxyethanol 310.5
    2,2,2-trifluoroethanol 103.63
    methyl butyrate 666.49

    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