Methyl 3-methylthiopropionate

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  • Identifiers

    CAS number
    13532-18-8

    Molecular formula
    C5H10O2S

    SMILES
    COC(=O)CCSC

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1548.0

  • Odor profile

    Fruity 84.94%
    Sulfurous 78.99%
    Sweet 69.77%
    Tropical 65.49%
    Green 61.05%
    Vegetable 60.96%
    Cheesy 57.58%
    Onion 53.9%
    Cabbage 50.68%
    Pineapple 49.71%

    Scent© AI

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    7.12 (neutral)

    Molecular weight
    134.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 74.00 to 75.00 °C. @ 13.00 mm Hg

    Flash point est.
    64.61 ˚C

    Solubility expt.

    • very slightly
    • very slightly soluble in water, soluble in alcohol

  • Synonyms

    • Methyl 3-(methylthio)propionate
    • 13532-18-8
    • Methyl 3-methylthiopropionate
    • Methyl 3-(methylthio)propanoate
    • methyl 3-methylsulfanylpropanoate
    • Methyl-3-(methylthio)propionate
    • Propanoic acid, 3-(methylthio)-, methyl ester
    • Methyl beta-methiopropionate
    • Methyl 3-(methylsulfanyl)propanoate
    • Propionic acid, 3-(methylthio)-, methyl ester
    • FEMA No. 2720
    • Methyl beta-methylthiopropionate
    • Methyl beta-methylmercaptopropionate
    • methyl 3-methylthiopropanoate
    • NSC 76415
    • 3-(Methylthio)propanoic acid methyl ester
    • Methyl 3-(methylmercapto)propionate
    • EINECS 236-883-6
    • NSC-76415
    • METHYL3-(METHYLTHIO)PROPIONATE
    • 28913SS9T9
    • AI3-36712
    • DTXSID0047402
    • Methyl-3-methylmercaptopropionate
    • methyl-3-(methylthio) propionate
    • Methyl .beta.-methylthiopropionate
    • METHYL (METHYLTHIO)PROPIONATE
    • METHYL-3-METHYLTHIOPROPIONATE
    • Methyl .beta.-methylmercaptopropionate
    • METHYL-3-METHYLTHIOPROPIONATE [FCC]
    • METHYL 3-METHYLTHIOPROPIONATE [FHFI]
    • Methyl ester of 3-(methylthio)propanoic acid
    • Propionic acid, 3-(methylthio)-, methyl ester (8CI)
    • UNII-28913SS9T9
    • MFCD00008565
    • 3-(Methylthio)propionic Acid Methyl Ester
    • Methyl methylthiopropanoate
    • SCHEMBL857398
    • CHEMBL119603
    • methyl 3-methylsulanylpropanoate
    • DTXCID8027402
    • DMMJVMYCBULSIS-UHFFFAOYSA-
    • FEMA 2720
    • Methyl beta -methylthiopropionate
    • CHEBI:173552
    • NSC76415
    • Methyl beta -methylmercaptopropionate
    • 2-Methoxycarbonylethyl methyl sulfide
    • AKOS008902908
    • Methyl 3-(methylthio)propionate, 98%
    • AS-60592
    • 3-Methylsulfanyl-propionic acid methyl ester
    • CS-0128902
    • M0862
    • NS00015532
    • E75865
    • Methyl 3-(methylthio)propionate, >=98%, FG
    • EN300-6488059
    • Q27254289
    • InChI=1/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
    • 236-883-6

  • Applications

    Methyl 3-(methylthio)propionate (CAS 13532-18-8) is a sulfur-containing ester with a characteristic fruity, champagne-like aroma; it is used as a flavour and fragrance additive in food, beverages, cosmetics and tobacco, and also functions as an intermediate in perfumery and pharmaceutical synthesis, flavour development, studies of fruit-aroma biochemistry and general food-aroma analytical research.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 523.06
    methanol 738.75
    isopropanol 330.57
    water 13.63
    ethyl acetate 129.47
    n-propanol 310.86
    acetone 223.9
    n-butanol 267.1
    acetonitrile 332.77
    DMF 490.19
    toluene 140.54
    isobutanol 183.71
    1,4-dioxane 616.02
    methyl acetate 197.82
    THF 428.58
    2-butanone 182.57
    n-pentanol 194.71
    sec-butanol 250.72
    n-hexane 16.82
    ethylene glycol 170.77
    NMP 345.76
    cyclohexane 61.82
    DMSO 484.74
    n-butyl acetate 101.03
    n-octanol 120.85
    chloroform 849.43
    n-propyl acetate 105.22
    acetic acid 462.81
    dichloromethane 611.72
    cyclohexanone 334.62
    propylene glycol 177.27
    isopropyl acetate 65.37
    DMAc 378.64
    2-ethoxyethanol 333.84
    isopentanol 174.74
    n-heptane 19.72
    ethyl formate 186.49
    1,2-dichloroethane 255.32
    n-hexanol 154.51
    2-methoxyethanol 555.28
    isobutyl acetate 63.98
    tetrachloromethane 114.01
    n-pentyl acetate 92.09
    transcutol 615.21
    n-heptanol 95.97
    ethylbenzene 83.2
    MIBK 70.58
    2-propoxyethanol 235.63
    tert-butanol 296.54
    MTBE 126.19
    2-butoxyethanol 183.78
    propionic acid 238.9
    o-xylene 102.69
    formic acid 285.05
    diethyl ether 135.61
    m-xylene 81.44
    p-xylene 125.19
    chlorobenzene 194.51
    dimethyl carbonate 46.31
    n-octane 10.46
    formamide 342.41
    cyclopentanone 284.76
    2-pentanone 115.47
    anisole 178.02
    cyclopentyl methyl ether 149.63
    gamma-butyrolactone 293.71
    1-methoxy-2-propanol 300.65
    pyridine 566.05
    3-pentanone 87.36
    furfural 471.49
    n-dodecane 11.36
    diethylene glycol 222.07
    diisopropyl ether 29.44
    tert-amyl alcohol 226.2
    acetylacetone 118.61
    n-hexadecane 12.84
    acetophenone 172.71
    methyl propionate 104.56
    isopentyl acetate 88.37
    trichloroethylene 563.63
    n-nonanol 103.72
    cyclohexanol 249.99
    benzyl alcohol 203.11
    2-ethylhexanol 99.15
    isooctanol 78.4
    dipropyl ether 74.49
    1,2-dichlorobenzene 180.55
    ethyl lactate 73.59
    propylene carbonate 172.55
    n-methylformamide 328.1
    2-pentanol 137.38
    n-pentane 20.27
    1-propoxy-2-propanol 166.64
    1-methoxy-2-propyl acetate 92.51
    2-(2-methoxypropoxy) propanol 166.27
    mesitylene 50.93
    ε-caprolactone 266.13
    p-cymene 49.79
    epichlorohydrin 365.21
    1,1,1-trichloroethane 254.96
    2-aminoethanol 277.51
    morpholine-4-carbaldehyde 489.38
    sulfolane 315.57
    2,2,4-trimethylpentane 11.23
    2-methyltetrahydrofuran 304.3
    n-hexyl acetate 133.3
    isooctane 6.8
    2-(2-butoxyethoxy)ethanol 243.57
    sec-butyl acetate 62.69
    tert-butyl acetate 71.48
    decalin 24.16
    glycerin 242.01
    diglyme 429.13
    acrylic acid 243.55
    isopropyl myristate 51.89
    n-butyric acid 245.78
    acetyl acetate 90.52
    di(2-ethylhexyl) phthalate 69.07
    ethyl propionate 77.18
    nitromethane 477.23
    1,2-diethoxyethane 163.98
    benzonitrile 292.68
    trioctyl phosphate 49.18
    1-bromopropane 152.77
    gamma-valerolactone 457.95
    n-decanol 74.42
    triethyl phosphate 53.37
    4-methyl-2-pentanol 68.25
    propionitrile 212.78
    vinylene carbonate 216.62
    1,1,2-trichlorotrifluoroethane 371.07
    DMS 76.92
    cumene 55.52
    2-octanol 74.86
    2-hexanone 122.56
    octyl acetate 72.19
    limonene 71.62
    1,2-dimethoxyethane 440.04
    ethyl orthosilicate 54.7
    tributyl phosphate 54.93
    diacetone alcohol 120.83
    N,N-dimethylaniline 130.25
    acrylonitrile 300.98
    aniline 222.17
    1,3-propanediol 344.36
    bromobenzene 186.24
    dibromomethane 394.11
    1,1,2,2-tetrachloroethane 443.57
    2-methyl-cyclohexyl acetate 91.06
    tetrabutyl urea 80.42
    diisobutyl methanol 52.04
    2-phenylethanol 152.23
    styrene 120.82
    dioctyl adipate 89.98
    dimethyl sulfate 79.46
    ethyl butyrate 85.36
    methyl lactate 89.09
    butyl lactate 87.99
    diethyl carbonate 71.5
    propanediol butyl ether 193.68
    triethyl orthoformate 74.47
    p-tert-butyltoluene 45.08
    methyl 4-tert-butylbenzoate 132.19
    morpholine 678.36
    tert-butylamine 181.88
    n-dodecanol 56.08
    dimethoxymethane 186.97
    ethylene carbonate 153.29
    cyrene 160.34
    2-ethoxyethyl acetate 132.35
    2-ethylhexyl acetate 74.98
    1,2,4-trichlorobenzene 220.45
    4-methylpyridine 422.75
    dibutyl ether 93.88
    2,6-dimethyl-4-heptanol 52.04
    DEF 182.62
    dimethyl isosorbide 204.08
    tetrachloroethylene 325.28
    eugenol 157.07
    triacetin 134.92
    span 80 171.52
    1,4-butanediol 159.8
    1,1-dichloroethane 284.84
    2-methyl-1-pentanol 147.33
    methyl formate 206.38
    2-methyl-1-butanol 163.88
    n-decane 18.32
    butyronitrile 251.67
    3,7-dimethyl-1-octanol 97.98
    1-chlorooctane 63.7
    1-chlorotetradecane 26.67
    n-nonane 17.05
    undecane 13.89
    tert-butylcyclohexane 18.01
    cyclooctane 15.71
    cyclopentanol 252.93
    tetrahydropyran 413.1
    tert-amyl methyl ether 99.88
    2,5,8-trioxanonane 314.7
    1-hexene 72.14
    2-isopropoxyethanol 184.89
    2,2,2-trifluoroethanol 148.61
    methyl butyrate 128.84

    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
Averrhoa bilimbi fruit (Malaysia) Averrhoa bilimbi L., fam. Oxalidaceae 0.1%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 8.36%