1-(Methylthio)-2-butanone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    13678-58-5

    Molecular formula
    C5H10OS

    SMILES
    CCC(=O)CSC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 66.44%
    Vegetable 64.5%
    Onion 59.54%
    Garlic 52.49%
    Cheesy 51.55%
    Cabbage 50.23%
    Potato 49.61%
    Sweet 47.82%
    Meaty 47.8%
    Alliaceous 47.16%

     

    Flavor
    Garlic 57.06%
    Sulfurous 50.48%
    Onion 50.03%
    Vegetable 46.69%
    Sulfury 42.67%
    Potato 42.27%
    Mushroom 41.49%
    Oily 40.38%
    Cabbage 39.96%
    Fishy 39.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    6.75 (neutral)

    Molecular weight
    118.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    186°C

    Flash point

    • 45.73 ˚C est.

  • Synonyms

    • 1-(Methylthio)-2-butanone
    • 13678-58-5
    • 2-Butanone, 1-(methylthio)-
    • 1-(methylsulfanyl)butan-2-one
    • 1-methylsulfanylbutan-2-one
    • 1-Methylthio-2-butanone
    • 1-(Methylthio)butan-2-one
    • 1-(methyl thio)-2-butanone
    • FEMA No. 3207
    • Methylthiomethyl ethyl ketone
    • UNII-KPY19W300G
    • KPY19W300G
    • EINECS 237-169-7
    • DTXSID4065577
    • FEMA 3207
    • 1-(METHYL THIO)-2-BUTANONE [FHFI]
    • 1-meth-ylthiobutan-2-one
    • 1-methylsulanylbutan-2-one
    • SCHEMBL811352
    • 1-(methylsulfanyl)-2-butanone
    • 1-(Methylsulphanyl)butan-2-one
    • DTXCID8034378
    • CHEBI:173450
    • GOAGGJDTOMPTSA-UHFFFAOYSA-N
    • AKOS011317221
    • DB-003149
    • CS-0434652
    • NS00021620
    • EN300-80292
    • F84059
    • A807128
    • Q27282375
    • 237-169-7

  • Applications

    1-(Methylthio)-2-butanone is typically viewed as an intermediate and an odorant/fragrance component in the fragrance industry; it can be used as a starting material for the synthesis of sulfur-containing compounds used in fragrance formulas and aroma profiles. In practice, it may serve as a key precursor in the synthesis of fragrance compounds and is considered for cosmetic and personal care applications as an odor ingredient. It can also function as an intermediate in the production of specialty chemicals for the fragrance industry and can be used in cleaning and household products as an odor additive. Additionally, it may be used as a precursor or intermediate in other chemical manufacturing processes in industry. However, applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1153.75
    methanol 1689.63
    isopropanol 920.79
    water 15.63
    ethyl acetate 718.47
    n-propanol 936.59
    acetone 1642.13
    n-butanol 797.68
    acetonitrile 1362.43
    DMF 1515.71
    toluene 518.89
    isobutanol 728.23
    1,4-dioxane 1297.93
    methyl acetate 811.75
    THF 1657.06
    2-butanone 1089.04
    n-pentanol 568.06
    sec-butanol 798.5
    n-hexane 260.85
    ethylene glycol 433.63
    NMP 1802.09
    cyclohexane 354.76
    DMSO 1768.82
    n-butyl acetate 633.89
    n-octanol 522.62
    chloroform 2501.59
    n-propyl acetate 519.06
    acetic acid 1653.21
    dichloromethane 1867.5
    cyclohexanone 1873.56
    propylene glycol 448.16
    isopropyl acetate 455.6
    DMAc 1065.2
    2-ethoxyethanol 720.89
    isopentanol 633.66
    n-heptane 193.55
    ethyl formate 554.13
    1,2-dichloroethane 1091.22
    n-hexanol 715.53
    2-methoxyethanol 1185.63
    isobutyl acetate 357.66
    tetrachloromethane 544.09
    n-pentyl acetate 520.42
    transcutol 2243.96
    n-heptanol 379.66
    ethylbenzene 307.34
    MIBK 496.17
    2-propoxyethanol 984.17
    tert-butanol 969.84
    MTBE 711.39
    2-butoxyethanol 574.88
    propionic acid 1070.35
    o-xylene 384.9
    formic acid 501.96
    diethyl ether 732.19
    m-xylene 384.04
    p-xylene 446.3
    chlorobenzene 807.29
    dimethyl carbonate 233.73
    n-octane 83.62
    formamide 500.34
    cyclopentanone 1811.19
    2-pentanone 850.74
    anisole 527.87
    cyclopentyl methyl ether 917.86
    gamma-butyrolactone 1751.85
    1-methoxy-2-propanol 891.05
    pyridine 1237.94
    3-pentanone 655.15
    furfural 1480.15
    n-dodecane 66.72
    diethylene glycol 788.27
    diisopropyl ether 245.28
    tert-amyl alcohol 763.27
    acetylacetone 938.71
    n-hexadecane 74.45
    acetophenone 594.24
    methyl propionate 565.36
    isopentyl acetate 538.53
    trichloroethylene 2196.83
    n-nonanol 401.65
    cyclohexanol 1002.0
    benzyl alcohol 522.57
    2-ethylhexanol 444.4
    isooctanol 305.16
    dipropyl ether 463.58
    1,2-dichlorobenzene 749.42
    ethyl lactate 279.3
    propylene carbonate 867.8
    n-methylformamide 839.95
    2-pentanol 580.31
    n-pentane 214.61
    1-propoxy-2-propanol 691.18
    1-methoxy-2-propyl acetate 520.75
    2-(2-methoxypropoxy) propanol 489.97
    mesitylene 265.79
    ε-caprolactone 1299.2
    p-cymene 242.66
    epichlorohydrin 1340.51
    1,1,1-trichloroethane 1278.47
    2-aminoethanol 617.28
    morpholine-4-carbaldehyde 1436.86
    sulfolane 2142.71
    2,2,4-trimethylpentane 99.9
    2-methyltetrahydrofuran 1344.25
    n-hexyl acetate 832.45
    isooctane 77.22
    2-(2-butoxyethoxy)ethanol 698.14
    sec-butyl acetate 336.83
    tert-butyl acetate 499.88
    decalin 153.48
    glycerin 605.12
    diglyme 1243.0
    acrylic acid 968.49
    isopropyl myristate 293.85
    n-butyric acid 1088.2
    acetyl acetate 504.09
    di(2-ethylhexyl) phthalate 258.58
    ethyl propionate 413.01
    nitromethane 1883.75
    1,2-diethoxyethane 678.75
    benzonitrile 916.59
    trioctyl phosphate 215.16
    1-bromopropane 762.67
    gamma-valerolactone 1838.87
    n-decanol 277.43
    triethyl phosphate 213.77
    4-methyl-2-pentanol 318.84
    propionitrile 857.57
    vinylene carbonate 836.34
    1,1,2-trichlorotrifluoroethane 1127.4
    DMS 489.05
    cumene 238.47
    2-octanol 349.83
    2-hexanone 668.93
    octyl acetate 364.69
    limonene 389.18
    1,2-dimethoxyethane 1037.95
    ethyl orthosilicate 214.19
    tributyl phosphate 266.71
    diacetone alcohol 608.03
    N,N-dimethylaniline 406.64
    acrylonitrile 1073.49
    aniline 654.66
    1,3-propanediol 740.84
    bromobenzene 806.2
    dibromomethane 1417.17
    1,1,2,2-tetrachloroethane 1794.62
    2-methyl-cyclohexyl acetate 406.28
    tetrabutyl urea 361.73
    diisobutyl methanol 261.6
    2-phenylethanol 495.59
    styrene 404.11
    dioctyl adipate 392.7
    dimethyl sulfate 448.38
    ethyl butyrate 421.38
    methyl lactate 383.84
    butyl lactate 422.75
    diethyl carbonate 271.38
    propanediol butyl ether 667.69
    triethyl orthoformate 288.22
    p-tert-butyltoluene 223.65
    methyl 4-tert-butylbenzoate 496.48
    morpholine 1386.56
    tert-butylamine 659.01
    n-dodecanol 212.26
    dimethoxymethane 645.85
    ethylene carbonate 665.81
    cyrene 463.36
    2-ethoxyethyl acetate 572.58
    2-ethylhexyl acetate 411.72
    1,2,4-trichlorobenzene 875.76
    4-methylpyridine 1261.12
    dibutyl ether 525.27
    2,6-dimethyl-4-heptanol 261.6
    DEF 901.86
    dimethyl isosorbide 737.76
    tetrachloroethylene 1360.01
    eugenol 514.81
    triacetin 643.82
    span 80 545.7
    1,4-butanediol 381.5
    1,1-dichloroethane 1252.92
    2-methyl-1-pentanol 468.51
    methyl formate 619.38
    2-methyl-1-butanol 648.69
    n-decane 114.55
    butyronitrile 860.82
    3,7-dimethyl-1-octanol 411.31
    1-chlorooctane 384.47
    1-chlorotetradecane 147.73
    n-nonane 127.29
    undecane 83.3
    tert-butylcyclohexane 152.48
    cyclooctane 118.56
    cyclopentanol 1035.38
    tetrahydropyran 1340.96
    tert-amyl methyl ether 545.48
    2,5,8-trioxanonane 777.73
    1-hexene 588.32
    2-isopropoxyethanol 523.6
    2,2,2-trifluoroethanol 462.94
    methyl butyrate 582.41

    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