3-Methylthiopropylamine

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  • Identifiers

    CAS number
    4104-45-4

    Molecular formula
    C4H11NS

    SMILES
    CSCCCN

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 72.67%
    Meaty 62.0%
    Cheesy 61.24%
    Fishy 59.9%
    Vegetable 52.92%
    Savory 44.68%
    Garlic 42.8%
    Onion 41.67%
    Cabbage 41.56%
    Cooked 39.87%

     

    Flavor
    Sulfurous 67.19%
    Onion 63.75%
    Garlic 54.13%
    Green 43.64%
    Sulfury 43.22%
    Meaty 41.06%
    Alliaceous 34.68%
    Burnt 34.31%
    Vegetable 33.82%
    Metallic 31.6%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    5.38 (weak acid)

    Molecular weight
    105.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    174°C

    Flash point

    • 50.47 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3-(Methylthio)propylamine
    • 4104-45-4
    • 3-Methylthiopropylamine
    • 1-Propanamine, 3-(methylthio)-
    • 3-(methylsulfanyl)propan-1-amine
    • 3-methylsulfanylpropan-1-amine
    • 3-Methylthiopropanamine
    • 3-(methylthio)-1-propanamine
    • 3-Methylmercaptopropylamine
    • Methylmercaptopropylamine
    • 3-Aminopropyl methyl sulfide
    • 1IAP0CGD5S
    • MFCD00041898
    • 3-(Methylmercapto)propylamine
    • EINECS 223-875-2
    • S-METHYLHOMOCYSTEAMINE
    • 3-(methylsulfanyl)propylamine
    • DTXSID1063300
    • FEMA NO. 4649
    • CHEBI:16696
    • 1-AMINO-3-(METHYLTHIO)PROPANE
    • 3-METHYLSULFANYL-1-PROPYLAMINE
    • C03354
    • UNII-1IAP0CGD5S
    • Propylamine, 3-(methylthio)-
    • methylthiopropylamine
    • 3-methylthio-propylamine
    • 3-MTPA
    • 3-(methylthio)-propylamine
    • 3-methylsulfanyl-propylamine
    • [3-(methylthio)propyl]amine
    • SCHEMBL22662
    • DTXCID6039849
    • 3-(Methylthio)propylamine, 97%
    • 3-(Methylsulfanyl)-1-propanamine #
    • BBL102293
    • STL556092
    • AKOS005203380
    • MS-20419
    • SY050465
    • DB-070131
    • CS-0204914
    • M0754
    • NS00022156
    • EN300-63965
    • Q21099103
    • 223-875-2

  • Applications

    3-Methylthiopropylamine (CAS 4104-45-4) is a primary amine bearing a thioether group and is primarily used as an intermediate in organic synthesis and as a precursor for thioether-containing derivatives in industrial products. In practice, it is commonly employed as a building block to introduce the 3-(methylthio)propyl moiety into target molecules in pharmaceutical and specialty chemical manufacturing. It also serves as a starting material for forming amide or urethane linkages in resin and coating systems, and acts as a reactive amine source in epoxy or polyurethane formulations and related curing systems. Additionally, it may be used in polymer chemistry and related industrial applications to prepare functionally modified materials containing the thioether group. Actual use depends on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 315.7
    methanol 534.41
    isopropanol 158.25
    water 7.46
    ethyl acetate 89.33
    n-propanol 223.09
    acetone 258.23
    n-butanol 185.81
    acetonitrile 104.58
    DMF 292.08
    toluene 44.0
    isobutanol 122.39
    1,4-dioxane 189.69
    methyl acetate 93.95
    THF 484.76
    2-butanone 140.42
    n-pentanol 105.0
    sec-butanol 106.73
    n-hexane 5.52
    ethylene glycol 144.08
    NMP 332.07
    cyclohexane 14.91
    DMSO 605.15
    n-butyl acetate 181.21
    n-octanol 46.18
    chloroform 209.53
    n-propyl acetate 77.28
    acetic acid 409.17
    dichloromethane 132.89
    cyclohexanone 312.08
    propylene glycol 137.02
    isopropyl acetate 51.26
    DMAc 154.52
    2-ethoxyethanol 160.02
    isopentanol 109.04
    n-heptane 20.91
    ethyl formate 130.97
    1,2-dichloroethane 84.44
    n-hexanol 209.93
    2-methoxyethanol 334.91
    isobutyl acetate 51.5
    tetrachloromethane 61.48
    n-pentyl acetate 65.06
    transcutol 246.38
    n-heptanol 81.87
    ethylbenzene 13.67
    MIBK 55.09
    2-propoxyethanol 313.54
    tert-butanol 158.72
    MTBE 58.86
    2-butoxyethanol 147.44
    propionic acid 235.2
    o-xylene 26.63
    formic acid 229.63
    diethyl ether 53.18
    m-xylene 30.14
    p-xylene 20.64
    chlorobenzene 86.51
    dimethyl carbonate 36.76
    n-octane 5.61
    formamide 179.23
    cyclopentanone 427.15
    2-pentanone 120.22
    anisole 40.41
    cyclopentyl methyl ether 149.1
    gamma-butyrolactone 405.41
    1-methoxy-2-propanol 193.58
    pyridine 208.02
    3-pentanone 69.75
    furfural 372.95
    n-dodecane 3.8
    diethylene glycol 247.75
    diisopropyl ether 16.94
    tert-amyl alcohol 100.15
    acetylacetone 130.99
    n-hexadecane 4.18
    acetophenone 59.39
    methyl propionate 85.22
    isopentyl acetate 118.29
    trichloroethylene 221.05
    n-nonanol 38.74
    cyclohexanol 145.27
    benzyl alcohol 70.57
    2-ethylhexanol 102.91
    isooctanol 56.31
    dipropyl ether 89.53
    1,2-dichlorobenzene 74.31
    ethyl lactate 53.38
    propylene carbonate 179.35
    n-methylformamide 238.9
    2-pentanol 79.16
    n-pentane 7.01
    1-propoxy-2-propanol 236.25
    1-methoxy-2-propyl acetate 118.69
    2-(2-methoxypropoxy) propanol 72.32
    mesitylene 20.02
    ε-caprolactone 206.48
    p-cymene 30.81
    epichlorohydrin 230.77
    1,1,1-trichloroethane 100.9
    2-aminoethanol 209.63
    morpholine-4-carbaldehyde 282.29
    sulfolane 472.45
    2,2,4-trimethylpentane 5.05
    2-methyltetrahydrofuran 217.18
    n-hexyl acetate 62.22
    isooctane 4.7
    2-(2-butoxyethoxy)ethanol 105.67
    sec-butyl acetate 37.35
    tert-butyl acetate 57.51
    decalin 5.84
    glycerin 200.92
    diglyme 209.53
    acrylic acid 213.6
    isopropyl myristate 25.14
    n-butyric acid 308.02
    acetyl acetate 69.36
    di(2-ethylhexyl) phthalate 38.48
    ethyl propionate 45.61
    nitromethane 347.57
    1,2-diethoxyethane 86.76
    benzonitrile 106.47
    trioctyl phosphate 32.52
    1-bromopropane 44.82
    gamma-valerolactone 425.93
    n-decanol 28.79
    triethyl phosphate 40.18
    4-methyl-2-pentanol 41.59
    propionitrile 98.23
    vinylene carbonate 178.74
    1,1,2-trichlorotrifluoroethane 270.57
    DMS 42.5
    cumene 12.65
    2-octanol 38.29
    2-hexanone 77.65
    octyl acetate 35.67
    limonene 52.19
    1,2-dimethoxyethane 175.55
    ethyl orthosilicate 41.21
    tributyl phosphate 37.03
    diacetone alcohol 106.88
    N,N-dimethylaniline 31.71
    acrylonitrile 141.15
    aniline 100.93
    1,3-propanediol 248.52
    bromobenzene 72.94
    dibromomethane 89.95
    1,1,2,2-tetrachloroethane 173.75
    2-methyl-cyclohexyl acetate 70.25
    tetrabutyl urea 48.42
    diisobutyl methanol 46.01
    2-phenylethanol 103.04
    styrene 21.17
    dioctyl adipate 40.87
    dimethyl sulfate 76.56
    ethyl butyrate 95.14
    methyl lactate 83.05
    butyl lactate 75.42
    diethyl carbonate 50.52
    propanediol butyl ether 102.49
    triethyl orthoformate 69.92
    p-tert-butyltoluene 32.09
    methyl 4-tert-butylbenzoate 64.88
    morpholine 243.07
    tert-butylamine 75.57
    n-dodecanol 23.04
    dimethoxymethane 125.63
    ethylene carbonate 138.12
    cyrene 90.62
    2-ethoxyethyl acetate 76.18
    2-ethylhexyl acetate 89.64
    1,2,4-trichlorobenzene 86.43
    4-methylpyridine 157.41
    dibutyl ether 35.32
    2,6-dimethyl-4-heptanol 46.01
    DEF 111.42
    dimethyl isosorbide 138.83
    tetrachloroethylene 157.48
    eugenol 75.17
    triacetin 60.77
    span 80 97.18
    1,4-butanediol 95.47
    1,1-dichloroethane 86.16
    2-methyl-1-pentanol 65.1
    methyl formate 165.45
    2-methyl-1-butanol 100.46
    n-decane 6.15
    butyronitrile 125.46
    3,7-dimethyl-1-octanol 43.56
    1-chlorooctane 21.63
    1-chlorotetradecane 9.14
    n-nonane 5.98
    undecane 4.62
    tert-butylcyclohexane 6.68
    cyclooctane 5.55
    cyclopentanol 214.43
    tetrahydropyran 183.09
    tert-amyl methyl ether 43.03
    2,5,8-trioxanonane 140.81
    1-hexene 18.58
    2-isopropoxyethanol 92.84
    2,2,2-trifluoroethanol 125.39
    methyl butyrate 78.36

    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