Butyl methyl sulfide

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  • Identifiers

    CAS number
    628-29-5

    Molecular formula
    C5H12S

    SMILES
    CCCCSC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Sulfurous 78.26%
    Vegetable 75.94%
    Green 75.58%
    Onion 71.61%
    Alliaceous 69.45%
    Garlic 66.51%
    Meaty 56.9%
    Savory 53.92%
    Cooked 46.88%
    Cabbage 42.04%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.78 (neutral)

    Molecular weight
    104.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    121°C

    Flash point est.
    16.31 ˚C

  • Synonyms

    • Butyl methyl sulfide
    • 628-29-5
    • n-Butyl methyl sulfide
    • Butane, 1-(methylthio)-
    • 1-methylsulfanylbutane
    • Butyl methyl sulphide
    • Sulfide, butyl methyl
    • 2-THIAHEXANE
    • Methyl butyl sulphide
    • 1-(Methylthio)butane
    • Methyl butyl sulfide
    • Butyl methyl thioether
    • UNII-2N5IMB9XAP
    • 2N5IMB9XAP
    • .alpha.-(Methylthio)butane
    • Methyl-n-butyl sulfide
    • EINECS 211-034-2
    • DTXSID0060852
    • n-Butyl methyl sulphide
    • MFCD00015256
    • 1-methylsulanylbutane
    • nButyl methyl sulfide
    • 1-(methylthio)-butane
    • Butane, 1(methylthio)
    • Methyl n-butyl sulphide
    • 1-(Methylsulfanyl)butane #
    • SCHEMBL111229
    • SCHEMBL9263441
    • ALPHA-(METHYLTHIO)BUTANE
    • DTXCID6043543
    • CHEBI:229342
    • AKOS015897438
    • AS-87633
    • B0729
    • NS00022573
    • T71148
    • A834026
    • Q27255067

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1342.73
    methanol 804.52
    isopropanol 1359.22
    water 0.13
    ethyl acetate 1422.05
    n-propanol 1372.6
    acetone 2214.37
    n-butanol 1636.17
    acetonitrile 1107.93
    DMF 1010.77
    toluene 1053.49
    isobutanol 1121.54
    1,4-dioxane 2345.41
    methyl acetate 1040.25
    THF 4481.64
    2-butanone 1761.23
    n-pentanol 935.23
    sec-butanol 1298.45
    n-hexane 1013.17
    ethylene glycol 123.61
    NMP 1248.0
    cyclohexane 1752.76
    DMSO 1831.35
    n-butyl acetate 3086.35
    n-octanol 764.09
    chloroform 2810.65
    n-propyl acetate 974.34
    acetic acid 736.62
    dichloromethane 2262.38
    cyclohexanone 3130.9
    propylene glycol 271.08
    isopropyl acetate 957.7
    DMAc 634.63
    2-ethoxyethanol 711.16
    isopentanol 1281.45
    n-heptane 1814.52
    ethyl formate 734.11
    1,2-dichloroethane 1577.91
    n-hexanol 2253.49
    2-methoxyethanol 1184.7
    isobutyl acetate 644.51
    tetrachloromethane 1023.61
    n-pentyl acetate 940.74
    transcutol 2151.56
    n-heptanol 807.73
    ethylbenzene 464.66
    MIBK 961.78
    2-propoxyethanol 1789.62
    tert-butanol 1664.52
    MTBE 1730.97
    2-butoxyethanol 853.95
    propionic acid 833.63
    o-xylene 575.92
    formic acid 85.01
    diethyl ether 2193.29
    m-xylene 647.0
    p-xylene 579.76
    chlorobenzene 1132.53
    dimethyl carbonate 224.19
    n-octane 428.67
    formamide 125.52
    cyclopentanone 2935.02
    2-pentanone 1759.78
    anisole 597.05
    cyclopentyl methyl ether 2291.82
    gamma-butyrolactone 2014.6
    1-methoxy-2-propanol 1058.86
    pyridine 1780.16
    3-pentanone 1161.68
    furfural 1332.16
    n-dodecane 188.13
    diethylene glycol 709.67
    diisopropyl ether 779.72
    tert-amyl alcohol 1263.33
    acetylacetone 1244.75
    n-hexadecane 216.68
    acetophenone 498.6
    methyl propionate 838.66
    isopentyl acetate 2001.07
    trichloroethylene 2174.48
    n-nonanol 624.08
    cyclohexanol 1759.03
    benzyl alcohol 456.48
    2-ethylhexanol 1747.93
    isooctanol 648.65
    dipropyl ether 2777.76
    1,2-dichlorobenzene 822.11
    ethyl lactate 271.08
    propylene carbonate 1081.79
    n-methylformamide 482.71
    2-pentanol 1230.38
    n-pentane 924.95
    1-propoxy-2-propanol 2032.8
    1-methoxy-2-propyl acetate 1234.09
    2-(2-methoxypropoxy) propanol 480.73
    mesitylene 444.3
    ε-caprolactone 1937.38
    p-cymene 650.57
    epichlorohydrin 1869.58
    1,1,1-trichloroethane 2027.47
    2-aminoethanol 333.46
    morpholine-4-carbaldehyde 1147.75
    sulfolane 2206.79
    2,2,4-trimethylpentane 310.69
    2-methyltetrahydrofuran 3527.94
    n-hexyl acetate 1077.92
    isooctane 277.56
    2-(2-butoxyethoxy)ethanol 818.91
    sec-butyl acetate 620.64
    tert-butyl acetate 1078.84
    decalin 408.86
    glycerin 272.1
    diglyme 1566.41
    acrylic acid 501.24
    isopropyl myristate 467.03
    n-butyric acid 1649.21
    acetyl acetate 660.98
    di(2-ethylhexyl) phthalate 267.41
    ethyl propionate 692.29
    nitromethane 948.0
    1,2-diethoxyethane 1828.81
    benzonitrile 884.66
    trioctyl phosphate 269.41
    1-bromopropane 2037.95
    gamma-valerolactone 2232.91
    n-decanol 444.3
    triethyl phosphate 387.83
    4-methyl-2-pentanol 605.13
    propionitrile 1223.48
    vinylene carbonate 839.35
    1,1,2-trichlorotrifluoroethane 966.75
    DMS 423.74
    cumene 304.4
    2-octanol 591.73
    2-hexanone 1204.0
    octyl acetate 531.24
    limonene 1426.4
    1,2-dimethoxyethane 1522.86
    ethyl orthosilicate 444.54
    tributyl phosphate 342.35
    diacetone alcohol 899.28
    N,N-dimethylaniline 366.85
    acrylonitrile 978.25
    aniline 869.95
    1,3-propanediol 651.82
    bromobenzene 1305.37
    dibromomethane 2172.59
    1,1,2,2-tetrachloroethane 1863.87
    2-methyl-cyclohexyl acetate 851.84
    tetrabutyl urea 459.98
    diisobutyl methanol 922.77
    2-phenylethanol 769.19
    styrene 606.66
    dioctyl adipate 489.95
    dimethyl sulfate 307.39
    ethyl butyrate 1633.24
    methyl lactate 292.92
    butyl lactate 543.47
    diethyl carbonate 704.47
    propanediol butyl ether 606.78
    triethyl orthoformate 938.24
    p-tert-butyltoluene 591.14
    methyl 4-tert-butylbenzoate 457.98
    morpholine 2589.97
    tert-butylamine 1339.21
    n-dodecanol 338.85
    dimethoxymethane 881.61
    ethylene carbonate 853.62
    cyrene 380.14
    2-ethoxyethyl acetate 812.41
    2-ethylhexyl acetate 1696.74
    1,2,4-trichlorobenzene 853.37
    4-methylpyridine 1638.6
    dibutyl ether 1632.42
    2,6-dimethyl-4-heptanol 922.77
    DEF 1194.32
    dimethyl isosorbide 947.7
    tetrachloroethylene 1395.85
    eugenol 408.49
    triacetin 538.35
    span 80 667.57
    1,4-butanediol 250.8
    1,1-dichloroethane 1985.93
    2-methyl-1-pentanol 759.9
    methyl formate 361.27
    2-methyl-1-butanol 1179.72
    n-decane 372.41
    butyronitrile 1830.3
    3,7-dimethyl-1-octanol 764.81
    1-chlorooctane 794.91
    1-chlorotetradecane 280.65
    n-nonane 459.34
    undecane 252.82
    tert-butylcyclohexane 369.92
    cyclooctane 613.62
    cyclopentanol 1667.08
    tetrahydropyran 4085.74
    tert-amyl methyl ether 1212.14
    2,5,8-trioxanonane 882.79
    1-hexene 1758.52
    2-isopropoxyethanol 583.67
    2,2,2-trifluoroethanol 154.2
    methyl butyrate 987.72

    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

Botanical

Name CAS Botanical Proportion
Asafoetida headspace 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.2%