3-(Methylthio)propionic acid

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    646-01-5

    Molecular formula
    C4H8O2S

    SMILES
    CSCCC(=O)O

    Safety labels

    Corrosive
    Corrosive

    Retention indicies (RI)

    • Carbowax: 2250.0

  • Odor profile

    Fragrance
    Sulfurous 84.23%
    Cheesy 73.49%
    Fruity 73.49%
    Tropical 64.17%
    Vegetable 55.66%
    Green 55.02%
    Sweet 54.92%
    Cabbage 46.6%
    Meaty 45.46%
    Onion 44.36%

     

    Flavor
    Sulfurous 45.3%
    Cheese 42.3%
    Sulfury 39.23%
    Acidic 33.09%
    Onion 32.09%
    Vegetable 30.75%
    Garlic 30.49%
    Cabbage 29.53%
    Sour 28.72%
    Odorless 27.58%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    6.95 (neutral)

    Molecular weight
    120.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 244.00 to 247.00 °C. @ 760.00 mm Hg

    Flash point

    • 103.46 ˚C est.

  • Synonyms

    • 3-(Methylthio)propionic acid
    • 646-01-5
    • 3-methylthiopropionate
    • 3-methylthiopropionic acid
    • 3-(Methylthio)propanoic acid
    • Propanoic acid, 3-(methylthio)-
    • 4-Thiapentanoic acid
    • 3-(Methylsulfanyl)propanoic acid
    • 3-methylsulfanylpropanoic acid
    • 3-methylthiopropanoic acid
    • 3-methylsulfanylpropionic acid
    • CHEBI:1438
    • F523ALI47D
    • Propanoic acid 3-(methylthio)-
    • 3-(Methylmercapto)propionic Acid
    • Propionic acid, 3-(methylthio)-
    • MFCD00059635
    • 3-METHYLTHIOPROPIONA
    • 3-methyl-thiopropionic acid
    • 3-(Methythio)propionic acid
    • C4H8O2S
    • 3-Methylsulfanyl-Propionic Acid
    • 3-(methyl-sulfanyl)-propanoic acid
    • 3-(methylsulfanyl)propanoate
    • 3-(METHYLMERCAPTO)PROPANOIC ACID
    • 3-(methylthio)propanoate
    • UNII-F523ALI47D
    • 4-Thiapentanoate
    • EINECS 211-460-9
    • 3-Methythiopropionic acid
    • 3(methylthio)propanoic acid
    • 3-(Methylthio)propionicacid
    • SCHEMBL342851
    • CHEMBL116212
    • DTXSID70862354
    • 3-(Methylsulfanyl)propanoic acid #
    • LMFA01130006
    • s6341
    • AKOS000202219
    • CS-6296
    • AS-10364
    • DA-69853
    • PD063944
    • HY-101401
    • M0811
    • NS00007379
    • EN300-16207
    • C08276
    • D87669
    • Q27105456
    • Z54719251
    • 211-460-9
    • A8C

  • Applications

    3-(Methylthio)propionic acid (CAS 646-01-5) is primarily used as a sulfur-containing building block in organic synthesis, serving as an intermediate for thioether-containing compounds and derivatives such as esters and amides. In industry, it is commonly evaluated as a precursor for flavor and fragrance materials, enabling the formation of sulfur-bearing fragrance notes; it also serves as a functional intermediate for sulfur-containing monomers and additives in polymers and coatings. It appears as a synthetic intermediate in pharmaceutical and agrochemical research for more complex molecules, and may be used in cosmetics/personal care formulations as a fragrance-related ingredient or precursor. Its applications are typically governed by formulation requirements and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 261.7
    methanol 411.24
    isopropanol 197.58
    water 163.64
    ethyl acetate 46.48
    n-propanol 175.91
    acetone 153.33
    n-butanol 138.73
    acetonitrile 52.62
    DMF 596.54
    toluene 18.53
    isobutanol 119.96
    1,4-dioxane 142.6
    methyl acetate 63.65
    THF 263.01
    2-butanone 84.02
    n-pentanol 122.27
    sec-butanol 127.83
    n-hexane 7.79
    ethylene glycol 284.86
    NMP 273.82
    cyclohexane 6.15
    DMSO 449.44
    n-butyl acetate 48.63
    n-octanol 72.66
    chloroform 49.46
    n-propyl acetate 42.67
    acetic acid 159.69
    dichloromethane 37.93
    cyclohexanone 120.53
    propylene glycol 249.99
    isopropyl acetate 36.85
    DMAc 296.54
    2-ethoxyethanol 220.15
    isopentanol 105.42
    n-heptane 7.56
    ethyl formate 83.43
    1,2-dichloroethane 36.39
    n-hexanol 131.58
    2-methoxyethanol 356.09
    isobutyl acetate 32.06
    tetrachloromethane 16.58
    n-pentyl acetate 46.72
    transcutol 246.7
    n-heptanol 78.14
    ethylbenzene 19.11
    MIBK 60.38
    2-propoxyethanol 236.16
    tert-butanol 189.41
    MTBE 55.66
    2-butoxyethanol 153.19
    propionic acid 138.19
    o-xylene 22.57
    formic acid 216.58
    diethyl ether 34.99
    m-xylene 25.43
    p-xylene 23.5
    chlorobenzene 26.05
    dimethyl carbonate 41.32
    n-octane 4.34
    formamide 184.26
    cyclopentanone 191.42
    2-pentanone 75.96
    anisole 55.14
    cyclopentyl methyl ether 82.06
    gamma-butyrolactone 185.08
    1-methoxy-2-propanol 265.13
    pyridine 68.53
    3-pentanone 43.08
    furfural 196.19
    n-dodecane 4.35
    diethylene glycol 266.94
    diisopropyl ether 16.31
    tert-amyl alcohol 126.33
    acetylacetone 100.98
    n-hexadecane 4.76
    acetophenone 65.14
    methyl propionate 58.28
    isopentyl acetate 46.9
    trichloroethylene 64.6
    n-nonanol 61.44
    cyclohexanol 97.8
    benzyl alcohol 81.43
    2-ethylhexanol 57.54
    isooctanol 57.84
    dipropyl ether 36.53
    1,2-dichlorobenzene 31.94
    ethyl lactate 61.64
    propylene carbonate 92.34
    n-methylformamide 267.07
    2-pentanol 83.38
    n-pentane 5.6
    1-propoxy-2-propanol 148.36
    1-methoxy-2-propyl acetate 72.61
    2-(2-methoxypropoxy) propanol 121.44
    mesitylene 20.46
    ε-caprolactone 103.03
    p-cymene 18.91
    epichlorohydrin 141.39
    1,1,1-trichloroethane 31.7
    2-aminoethanol 306.08
    morpholine-4-carbaldehyde 295.64
    sulfolane 264.99
    2,2,4-trimethylpentane 4.5
    2-methyltetrahydrofuran 122.93
    n-hexyl acetate 67.5
    isooctane 4.82
    2-(2-butoxyethoxy)ethanol 159.62
    sec-butyl acetate 27.68
    tert-butyl acetate 50.88
    decalin 6.67
    glycerin 350.61
    diglyme 222.83
    acrylic acid 139.75
    isopropyl myristate 30.06
    n-butyric acid 119.79
    acetyl acetate 34.78
    di(2-ethylhexyl) phthalate 41.12
    ethyl propionate 37.85
    nitromethane 165.2
    1,2-diethoxyethane 53.18
    benzonitrile 58.55
    trioctyl phosphate 37.62
    1-bromopropane 19.71
    gamma-valerolactone 234.92
    n-decanol 46.66
    triethyl phosphate 28.49
    4-methyl-2-pentanol 53.58
    propionitrile 51.07
    vinylene carbonate 87.67
    1,1,2-trichlorotrifluoroethane 179.83
    DMS 45.0
    cumene 19.37
    2-octanol 52.7
    2-hexanone 61.14
    octyl acetate 42.22
    limonene 24.99
    1,2-dimethoxyethane 224.02
    ethyl orthosilicate 27.53
    tributyl phosphate 34.57
    diacetone alcohol 126.63
    N,N-dimethylaniline 59.69
    acrylonitrile 79.16
    aniline 52.57
    1,3-propanediol 266.61
    bromobenzene 18.87
    dibromomethane 26.36
    1,1,2,2-tetrachloroethane 68.77
    2-methyl-cyclohexyl acetate 42.13
    tetrabutyl urea 57.75
    diisobutyl methanol 35.19
    2-phenylethanol 83.5
    styrene 19.83
    dioctyl adipate 44.33
    dimethyl sulfate 90.05
    ethyl butyrate 36.7
    methyl lactate 103.04
    butyl lactate 67.3
    diethyl carbonate 25.39
    propanediol butyl ether 169.78
    triethyl orthoformate 32.13
    p-tert-butyltoluene 20.27
    methyl 4-tert-butylbenzoate 84.42
    morpholine 188.47
    tert-butylamine 90.32
    n-dodecanol 35.42
    dimethoxymethane 177.51
    ethylene carbonate 67.45
    cyrene 112.75
    2-ethoxyethyl acetate 53.95
    2-ethylhexyl acetate 33.98
    1,2,4-trichlorobenzene 39.3
    4-methylpyridine 75.91
    dibutyl ether 29.67
    2,6-dimethyl-4-heptanol 35.19
    DEF 106.54
    dimethyl isosorbide 142.72
    tetrachloroethylene 55.83
    eugenol 108.03
    triacetin 61.27
    span 80 110.79
    1,4-butanediol 155.73
    1,1-dichloroethane 34.04
    2-methyl-1-pentanol 83.64
    methyl formate 181.25
    2-methyl-1-butanol 93.08
    n-decane 6.52
    butyronitrile 59.08
    3,7-dimethyl-1-octanol 55.31
    1-chlorooctane 22.6
    1-chlorotetradecane 10.77
    n-nonane 6.19
    undecane 5.17
    tert-butylcyclohexane 7.44
    cyclooctane 3.33
    cyclopentanol 156.88
    tetrahydropyran 85.63
    tert-amyl methyl ether 44.12
    2,5,8-trioxanonane 179.97
    1-hexene 24.31
    2-isopropoxyethanol 134.28
    2,2,2-trifluoroethanol 90.72
    methyl butyrate 59.32

    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%