Methyl 4-(methylthio)butyrate

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  • Identifiers

    CAS number
    53053-51-3

    Molecular formula
    C6H12O2S

    SMILES
    COC(=O)CCCSC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 80.92%
    Fruity 79.01%
    Tropical 64.39%
    Sweet 62.74%
    Vegetable 60.05%
    Cheesy 58.35%
    Green 55.14%
    Onion 51.74%
    Cabbage 50.23%
    Pineapple 49.01%

    Scent© AI

  • Properties

    XLogP3-AA
    1.4

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 110.00 °C. @ 20.00 mm Hg

    Flash point est.
    69.15 ˚C

    Solubility expt.

    • insoluble in water; soluble in alcohol

  • Synonyms

    • Methyl 4-(methylthio)butyrate
    • 53053-51-3
    • Methyl 4-(methylthio)butanoate
    • methyl 4-methylsulfanylbutanoate
    • Methyl 4-(methylsulfanyl)butanoate
    • Butanoic acid, 4-(methylthio)-, methyl ester
    • FEMA No. 3412
    • methyl 4-(methyl thio) butyrate
    • Methyl gamma-(methylthio)butyrate
    • UNII-36I1Z35638
    • EINECS 258-328-7
    • Methyl gamma-(methylmercapto)butyrate
    • 4-(Methylthio)butyric acid methyl ester
    • 36I1Z35638
    • DTXSID00201095
    • METHYL .GAMMA.-(METHYLTHIO)BUTYRATE
    • METHYL 4-(METHYLTHIO)BUTYRATE [FHFI]
    • METHYL .GAMMA.-(METHYLMERCAPTO)BUTYRATE
    • Methyl4-(methylthio)butanoate
    • methyl-4-(methylthio)butanoat
    • SCHEMBL628936
    • methyl 4-methylsulanylbutanoate
    • FEMA 3412
    • DTXCID00123586
    • CHEBI:193664
    • LMFA07010952
    • MFCD00009849
    • STL220972
    • Methyl 4-(methylsulfanyl)butanoate #
    • AKOS009158072
    • AS-60373
    • CS-0327058
    • NS00022303
    • G82784
    • Q27256566
    • 258-328-7

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3197.68
    methanol 4426.35
    isopropanol 2143.46
    water 17.22
    ethyl acetate 1824.39
    n-propanol 2002.47
    acetone 3836.62
    n-butanol 1729.5
    acetonitrile 2693.84
    DMF 3289.27
    toluene 741.95
    isobutanol 1427.33
    1,4-dioxane 4446.23
    methyl acetate 1755.17
    THF 4003.86
    2-butanone 1980.7
    n-pentanol 1190.99
    sec-butanol 1639.27
    n-hexane 133.49
    ethylene glycol 686.69
    NMP 2835.72
    cyclohexane 450.81
    DMSO 3293.19
    n-butyl acetate 898.64
    n-octanol 363.97
    chloroform 4379.03
    n-propyl acetate 1006.63
    acetic acid 5785.16
    dichloromethane 3318.87
    cyclohexanone 3305.16
    propylene glycol 731.33
    isopropyl acetate 978.94
    DMAc 2079.99
    2-ethoxyethanol 2025.87
    isopentanol 1332.1
    n-heptane 71.38
    ethyl formate 1404.92
    1,2-dichloroethane 2039.26
    n-hexanol 777.16
    2-methoxyethanol 3262.64
    isobutyl acetate 558.29
    tetrachloromethane 740.71
    n-pentyl acetate 599.25
    transcutol 4382.85
    n-heptanol 343.29
    ethylbenzene 305.98
    MIBK 726.38
    2-propoxyethanol 1336.28
    tert-butanol 2392.2
    MTBE 1464.98
    2-butoxyethanol 777.21
    propionic acid 1986.23
    o-xylene 431.85
    formic acid 2092.13
    diethyl ether 1685.18
    m-xylene 431.25
    p-xylene 499.3
    chlorobenzene 1184.18
    dimethyl carbonate 399.25
    n-octane 28.86
    formamide 2540.87
    cyclopentanone 3075.29
    2-pentanone 1517.75
    anisole 828.19
    cyclopentyl methyl ether 1614.85
    gamma-butyrolactone 3101.6
    1-methoxy-2-propanol 1790.18
    pyridine 3076.18
    3-pentanone 964.4
    furfural 3153.04
    n-dodecane 24.02
    diethylene glycol 1227.04
    diisopropyl ether 327.67
    tert-amyl alcohol 1598.17
    acetylacetone 1749.29
    n-hexadecane 28.07
    acetophenone 771.88
    methyl propionate 1034.03
    isopentyl acetate 745.78
    trichloroethylene 4301.29
    n-nonanol 299.33
    cyclohexanol 1937.6
    benzyl alcohol 819.12
    2-ethylhexanol 404.33
    isooctanol 279.7
    dipropyl ether 445.62
    1,2-dichlorobenzene 896.05
    ethyl lactate 354.19
    propylene carbonate 1412.78
    n-methylformamide 2009.45
    2-pentanol 1002.03
    n-pentane 142.61
    1-propoxy-2-propanol 850.3
    1-methoxy-2-propyl acetate 794.23
    2-(2-methoxypropoxy) propanol 586.93
    mesitylene 257.05
    ε-caprolactone 2476.92
    p-cymene 168.78
    epichlorohydrin 2963.08
    1,1,1-trichloroethane 2181.26
    2-aminoethanol 1414.1
    morpholine-4-carbaldehyde 3153.6
    sulfolane 2855.28
    2,2,4-trimethylpentane 64.67
    2-methyltetrahydrofuran 2943.22
    n-hexyl acetate 745.85
    isooctane 44.64
    2-(2-butoxyethoxy)ethanol 978.05
    sec-butyl acetate 635.64
    tert-butyl acetate 999.35
    decalin 105.63
    glycerin 988.5
    diglyme 1954.32
    acrylic acid 1864.52
    isopropyl myristate 229.51
    n-butyric acid 2608.52
    acetyl acetate 1143.48
    di(2-ethylhexyl) phthalate 241.05
    ethyl propionate 679.11
    nitromethane 5930.43
    1,2-diethoxyethane 1111.72
    benzonitrile 1217.85
    trioctyl phosphate 167.87
    1-bromopropane 1076.84
    gamma-valerolactone 4073.31
    n-decanol 197.16
    triethyl phosphate 254.55
    4-methyl-2-pentanol 432.81
    propionitrile 1453.14
    vinylene carbonate 1486.63
    1,1,2-trichlorotrifluoroethane 2418.36
    DMS 566.52
    cumene 195.97
    2-octanol 266.1
    2-hexanone 1035.49
    octyl acetate 300.92
    limonene 307.02
    1,2-dimethoxyethane 2671.04
    ethyl orthosilicate 265.39
    tributyl phosphate 231.34
    diacetone alcohol 1076.03
    N,N-dimethylaniline 476.59
    acrylonitrile 1841.39
    aniline 1300.55
    1,3-propanediol 1745.84
    bromobenzene 1084.77
    dibromomethane 2041.17
    1,1,2,2-tetrachloroethane 3193.22
    2-methyl-cyclohexyl acetate 455.48
    tetrabutyl urea 299.85
    diisobutyl methanol 233.75
    2-phenylethanol 615.16
    styrene 480.4
    dioctyl adipate 368.0
    dimethyl sulfate 596.42
    ethyl butyrate 576.04
    methyl lactate 529.34
    butyl lactate 447.44
    diethyl carbonate 384.92
    propanediol butyl ether 795.22
    triethyl orthoformate 421.18
    p-tert-butyltoluene 164.24
    methyl 4-tert-butylbenzoate 511.37
    morpholine 5212.04
    tert-butylamine 1348.53
    n-dodecanol 142.32
    dimethoxymethane 1446.23
    ethylene carbonate 1269.64
    cyrene 675.7
    2-ethoxyethyl acetate 856.05
    2-ethylhexyl acetate 539.64
    1,2,4-trichlorobenzene 1140.28
    4-methylpyridine 2554.12
    dibutyl ether 446.65
    2,6-dimethyl-4-heptanol 233.75
    DEF 1716.52
    dimethyl isosorbide 971.48
    tetrachloroethylene 2507.81
    eugenol 552.31
    triacetin 747.09
    span 80 621.54
    1,4-butanediol 680.46
    1,1-dichloroethane 2314.72
    2-methyl-1-pentanol 882.73
    methyl formate 1467.48
    2-methyl-1-butanol 1194.03
    n-decane 44.25
    butyronitrile 1693.0
    3,7-dimethyl-1-octanol 339.45
    1-chlorooctane 213.93
    1-chlorotetradecane 73.7
    n-nonane 44.1
    undecane 30.69
    tert-butylcyclohexane 85.62
    cyclooctane 79.06
    cyclopentanol 2012.72
    tetrahydropyran 3963.02
    tert-amyl methyl ether 900.02
    2,5,8-trioxanonane 1129.35
    1-hexene 541.17
    2-isopropoxyethanol 1150.59
    2,2,2-trifluoroethanol 1356.37
    methyl butyrate 1114.02

    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
Mandrake fruit (Israel) Mandragora officinarum L., fam. Solanaceae 1.59%