Methyl (methylthio)acetate

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  • Identifiers

    CAS number
    16630-66-3

    Molecular formula
    C4H8O2S

    SMILES
    COC(=O)CSC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1372.5

  • Odor profile

    Fruity 90.27%
    Sulfurous 84.63%
    Tropical 72.91%
    Green 64.29%
    Vegetable 61.55%
    Cheesy 56.49%
    Onion 55.38%
    Sweet 54.09%
    Alliaceous 46.84%
    Cabbage 46.58%

    Scent© AI

  • Properties

    XLogP3-AA
    0.8

    Molecular weight
    120.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 49.00 to 51.00 °C. @ 12.00 mm Hg

    Flash point est.
    44.51 ˚C

    Solubility expt.

    • Soluble in non-polar solvents; insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Methyl (methylthio)acetate
    • 16630-66-3
    • Methyl 2-(methylthio)acetate
    • methyl 2-methylsulfanylacetate
    • Acetic acid, (methylthio)-, methyl ester
    • methyl 2-(methylsulfanyl)acetate
    • Acetic acid, 2-(methylthio)-, methyl ester
    • Methyl (methylithio)acetate
    • methyl methylthioacetate
    • (Methylthio)acetic Acid Methyl Ester
    • UNII-GN58C28ML9
    • GN58C28ML9
    • EINECS 240-683-4
    • Methyl S-methylthioglycolate
    • Methyl (methylsulfanyl)acetate
    • FEMA NO. 4003
    • DTXSID20168090
    • METHYL METHYLSULFANYLACETATE
    • METHYL (METHYLTHIO)ACETATE [FHFI]
    • METHYLSULFANYLACETIC ACID METHYL ESTER
    • methyl 2-(methyl thio) acetate
    • MFCD00039809
    • methyl (methylthio) acetate
    • methyl 3-methylthio acetate
    • methyl 2-methylsulanylacetate
    • Methyl (methylmercapto)acetate
    • Methyl (methylthio)acetate, FG
    • SCHEMBL1780903
    • DTXCID1090581
    • Methyl (methylsulfanyl)acetate #
    • CHEBI:173329
    • Methyl (methylthio)acetate, 97%
    • Methyl (methylthio)acetate, 98%
    • BBL104387
    • STL558659
    • AKOS005259026
    • methylsulfanyl-acetic acid methyl ester
    • FS-3864
    • DB-030006
    • M2296
    • NS00021737
    • EN300-62323
    • D87959
    • Q27279184
    • 240-683-4

  • Applications

    Methyl (methylthio)acetate (CAS 16630-66-3) is a distinctive sulfur-containing ester employed widely by the flavour and fragrance industry to recreate onion, tropical fruit, aged cheese, black-currant and roasted-coffee notes and to fine-tune feed aromas; in organic synthesis it serves as a versatile precursor for building sulfur-bearing scaffolds in pharmaceuticals, crop-protection agents, polymer additives and functional materials, acting both as a methylthio-transfer reagent and a nucleophile-responsive condensation starter, while also finding specialist use as a solvent-ligand in transition-metal catalysis and advanced materials research.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 511.54
    methanol 865.01
    isopropanol 415.65
    water 50.37
    ethyl acetate 230.03
    n-propanol 372.45
    acetone 640.02
    n-butanol 280.65
    acetonitrile 544.18
    DMF 862.64
    toluene 86.78
    isobutanol 281.67
    1,4-dioxane 488.76
    methyl acetate 340.32
    THF 566.58
    2-butanone 372.43
    n-pentanol 205.22
    sec-butanol 351.79
    n-hexane 38.34
    ethylene glycol 348.8
    NMP 818.9
    cyclohexane 52.44
    DMSO 788.98
    n-butyl acetate 120.11
    n-octanol 160.21
    chloroform 738.79
    n-propyl acetate 144.68
    acetic acid 930.4
    dichloromethane 612.38
    cyclohexanone 486.18
    propylene glycol 367.33
    isopropyl acetate 131.92
    DMAc 618.8
    2-ethoxyethanol 384.93
    isopentanol 207.29
    n-heptane 26.68
    ethyl formate 216.04
    1,2-dichloroethane 349.63
    n-hexanol 175.96
    2-methoxyethanol 684.52
    isobutyl acetate 99.97
    tetrachloromethane 119.72
    n-pentyl acetate 121.02
    transcutol 652.71
    n-heptanol 114.79
    ethylbenzene 66.1
    MIBK 148.25
    2-propoxyethanol 340.87
    tert-butanol 445.73
    MTBE 227.42
    2-butoxyethanol 210.87
    propionic acid 476.24
    o-xylene 98.18
    formic acid 411.54
    diethyl ether 211.43
    m-xylene 86.24
    p-xylene 101.44
    chlorobenzene 169.97
    dimethyl carbonate 106.69
    n-octane 15.17
    formamide 395.57
    cyclopentanone 610.87
    2-pentanone 261.49
    anisole 174.92
    cyclopentyl methyl ether 272.54
    gamma-butyrolactone 633.84
    1-methoxy-2-propanol 509.76
    pyridine 337.99
    3-pentanone 217.82
    furfural 569.21
    n-dodecane 15.05
    diethylene glycol 384.81
    diisopropyl ether 61.63
    tert-amyl alcohol 354.15
    acetylacetone 323.87
    n-hexadecane 16.54
    acetophenone 197.59
    methyl propionate 236.19
    isopentyl acetate 110.27
    trichloroethylene 697.58
    n-nonanol 129.18
    cyclohexanol 337.73
    benzyl alcohol 194.62
    2-ethylhexanol 107.64
    isooctanol 96.58
    dipropyl ether 94.1
    1,2-dichlorobenzene 189.94
    ethyl lactate 136.1
    propylene carbonate 300.76
    n-methylformamide 482.2
    2-pentanol 210.84
    n-pentane 38.59
    1-propoxy-2-propanol 215.05
    1-methoxy-2-propyl acetate 145.76
    2-(2-methoxypropoxy) propanol 211.37
    mesitylene 62.87
    ε-caprolactone 380.07
    p-cymene 55.06
    epichlorohydrin 500.16
    1,1,1-trichloroethane 323.4
    2-aminoethanol 441.19
    morpholine-4-carbaldehyde 634.94
    sulfolane 860.98
    2,2,4-trimethylpentane 24.68
    2-methyltetrahydrofuran 407.7
    n-hexyl acetate 204.99
    isooctane 16.98
    2-(2-butoxyethoxy)ethanol 272.64
    sec-butyl acetate 96.61
    tert-butyl acetate 157.12
    decalin 29.78
    glycerin 510.77
    diglyme 424.08
    acrylic acid 491.82
    isopropyl myristate 79.3
    n-butyric acid 377.66
    acetyl acetate 164.9
    di(2-ethylhexyl) phthalate 92.67
    ethyl propionate 135.65
    nitromethane 1004.45
    1,2-diethoxyethane 155.52
    benzonitrile 249.27
    trioctyl phosphate 75.18
    1-bromopropane 190.59
    gamma-valerolactone 641.53
    n-decanol 93.77
    triethyl phosphate 73.85
    4-methyl-2-pentanol 110.36
    propionitrile 297.86
    vinylene carbonate 277.46
    1,1,2-trichlorotrifluoroethane 556.99
    DMS 146.57
    cumene 61.22
    2-octanol 101.87
    2-hexanone 173.07
    octyl acetate 108.31
    limonene 86.23
    1,2-dimethoxyethane 444.4
    ethyl orthosilicate 69.79
    tributyl phosphate 79.22
    diacetone alcohol 263.17
    N,N-dimethylaniline 156.17
    acrylonitrile 420.93
    aniline 197.52
    1,3-propanediol 407.91
    bromobenzene 147.58
    dibromomethane 394.7
    1,1,2,2-tetrachloroethane 579.38
    2-methyl-cyclohexyl acetate 118.04
    tetrabutyl urea 114.77
    diisobutyl methanol 70.48
    2-phenylethanol 156.51
    styrene 81.21
    dioctyl adipate 124.16
    dimethyl sulfate 219.29
    ethyl butyrate 101.05
    methyl lactate 219.97
    butyl lactate 128.01
    diethyl carbonate 75.1
    propanediol butyl ether 258.25
    triethyl orthoformate 79.57
    p-tert-butyltoluene 54.64
    methyl 4-tert-butylbenzoate 187.17
    morpholine 513.44
    tert-butylamine 257.95
    n-dodecanol 72.15
    dimethoxymethane 338.48
    ethylene carbonate 204.13
    cyrene 248.57
    2-ethoxyethyl acetate 153.29
    2-ethylhexyl acetate 88.85
    1,2,4-trichlorobenzene 250.2
    4-methylpyridine 324.61
    dibutyl ether 103.09
    2,6-dimethyl-4-heptanol 70.48
    DEF 333.38
    dimethyl isosorbide 278.56
    tetrachloroethylene 421.28
    eugenol 199.4
    triacetin 205.53
    span 80 211.17
    1,4-butanediol 215.37
    1,1-dichloroethane 374.5
    2-methyl-1-pentanol 171.62
    methyl formate 332.85
    2-methyl-1-butanol 235.97
    n-decane 24.57
    butyronitrile 256.56
    3,7-dimethyl-1-octanol 126.58
    1-chlorooctane 88.75
    1-chlorotetradecane 36.55
    n-nonane 24.68
    undecane 18.6
    tert-butylcyclohexane 31.84
    cyclooctane 19.73
    cyclopentanol 413.15
    tetrahydropyran 355.09
    tert-amyl methyl ether 193.7
    2,5,8-trioxanonane 317.08
    1-hexene 102.24
    2-isopropoxyethanol 239.75
    2,2,2-trifluoroethanol 305.18
    methyl butyrate 181.66

    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
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.16%