Cinnamaldehyde, 2-(methylthio)methyl-

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  • Identifiers

    CAS number
    100857-79-2

    Molecular formula
    C11H12OS

    SMILES
    CSCC1=CC=CC=C1/C=C/C=O

    Safety labels

  • Odor profile

    Fragrance
    Spicy 58.14%
    Sweet 42.99%
    Vegetable 41.88%
    Meaty 35.95%
    Sulfurous 35.57%
    Cinnamon 35.46%
    Roasted 34.5%
    Green 34.22%
    Nutty 33.98%
    Onion 32.27%

     

    Flavor
    Cinnamon 36.31%
    Sweet 33.03%
    Spicy 32.95%
    Oily 32.82%
    Horseradish 30.22%
    Spice 26.8%
    Nutty 26.42%
    Chocolate 25.87%
    Green 25.42%
    Floral 24.87%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.04 (neutral)

    Molecular weight
    192.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    352°C

    Flash point

    • 149.88 ˚C est.

  • Synonyms

    • 100857-79-2
    • CINNAMALDEHYDE, 2-(METHYLTHIO)METHYL-
    • RefChem:1081597
    • 2-(Methylthio)methyl-3-phenyl-2-propenal
    • (E)-3-[2-(methylsulfanylmethyl)phenyl]prop-2-enal
    • 100857-79-2

  • Applications

    Cinnamaldehyde, 2-(methylthio)methyl-, CAS 100857-79-2 is primarily used as an aroma chemical and chemical intermediate in fragrance and flavor applications; its cinnamon-like note and sulfur-containing motif support synthesis of sulfur-containing aroma compounds. In industry, it may be employed as a fragrance ingredient in cosmetics and personal care products, as well as in household and cleaning formulations to impart cinnamon or spicy notes. It is often used as a building block or intermediate in fragrance and flavor synthesis, and can be evaluated for use in coatings, inks, and other industrial formulations where a distinctive cinnamon scent is desired. The use is subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 910.07
    methanol 722.76
    isopropanol 482.87
    water 0.1
    ethyl acetate 1659.5
    n-propanol 624.09
    acetone 3182.34
    n-butanol 445.46
    acetonitrile 1285.84
    DMF 2546.08
    toluene 1007.61
    isobutanol 361.11
    1,4-dioxane 1924.77
    methyl acetate 1557.01
    THF 2399.95
    2-butanone 1848.43
    n-pentanol 285.6
    sec-butanol 347.03
    n-hexane 37.48
    ethylene glycol 168.62
    NMP 1706.85
    cyclohexane 120.54
    DMSO 3979.05
    n-butyl acetate 713.06
    n-octanol 139.58
    chloroform 2631.96
    n-propyl acetate 661.83
    acetic acid 590.11
    dichloromethane 3826.42
    cyclohexanone 2381.61
    propylene glycol 208.92
    isopropyl acetate 620.89
    DMAc 1135.06
    2-ethoxyethanol 525.08
    isopentanol 315.52
    n-heptane 41.83
    ethyl formate 732.1
    1,2-dichloroethane 3341.07
    n-hexanol 319.08
    2-methoxyethanol 1064.94
    isobutyl acetate 341.64
    tetrachloromethane 304.84
    n-pentyl acetate 332.49
    transcutol 2269.69
    n-heptanol 134.39
    ethylbenzene 267.63
    MIBK 525.42
    2-propoxyethanol 569.89
    tert-butanol 454.04
    MTBE 478.36
    2-butoxyethanol 276.91
    propionic acid 620.25
    o-xylene 338.6
    formic acid 164.03
    diethyl ether 976.13
    m-xylene 441.71
    p-xylene 263.46
    chlorobenzene 1061.42
    dimethyl carbonate 496.98
    n-octane 18.75
    formamide 530.28
    cyclopentanone 2980.48
    2-pentanone 1390.07
    anisole 559.28
    cyclopentyl methyl ether 1179.21
    gamma-butyrolactone 2733.47
    1-methoxy-2-propanol 674.72
    pyridine 2156.48
    3-pentanone 976.8
    furfural 1639.63
    n-dodecane 15.65
    diethylene glycol 435.56
    diisopropyl ether 185.63
    tert-amyl alcohol 302.94
    acetylacetone 1364.47
    n-hexadecane 18.77
    acetophenone 534.51
    methyl propionate 1319.0
    isopentyl acetate 506.13
    trichloroethylene 4881.48
    n-nonanol 118.2
    cyclohexanol 524.76
    benzyl alcohol 412.5
    2-ethylhexanol 186.0
    isooctanol 114.23
    dipropyl ether 336.38
    1,2-dichlorobenzene 762.08
    ethyl lactate 204.77
    propylene carbonate 1052.91
    n-methylformamide 1309.03
    2-pentanol 274.09
    n-pentane 42.13
    1-propoxy-2-propanol 418.4
    1-methoxy-2-propyl acetate 577.52
    2-(2-methoxypropoxy) propanol 257.97
    mesitylene 216.31
    ε-caprolactone 1413.77
    p-cymene 130.82
    epichlorohydrin 3251.69
    1,1,1-trichloroethane 1746.83
    2-aminoethanol 301.59
    morpholine-4-carbaldehyde 1382.59
    sulfolane 2741.38
    2,2,4-trimethylpentane 19.85
    2-methyltetrahydrofuran 1711.24
    n-hexyl acetate 421.37
    isooctane 20.93
    2-(2-butoxyethoxy)ethanol 427.8
    sec-butyl acetate 364.6
    tert-butyl acetate 531.77
    decalin 51.6
    glycerin 259.76
    diglyme 974.43
    acrylic acid 552.73
    isopropyl myristate 146.08
    n-butyric acid 714.59
    acetyl acetate 639.14
    di(2-ethylhexyl) phthalate 128.51
    ethyl propionate 525.33
    nitromethane 2072.91
    1,2-diethoxyethane 772.02
    benzonitrile 678.97
    trioctyl phosphate 96.03
    1-bromopropane 1183.17
    gamma-valerolactone 2472.53
    n-decanol 90.82
    triethyl phosphate 156.1
    4-methyl-2-pentanol 139.18
    propionitrile 760.95
    vinylene carbonate 916.74
    1,1,2-trichlorotrifluoroethane 1169.56
    DMS 443.04
    cumene 131.86
    2-octanol 92.76
    2-hexanone 623.53
    octyl acetate 180.49
    limonene 198.1
    1,2-dimethoxyethane 949.69
    ethyl orthosilicate 152.99
    tributyl phosphate 128.2
    diacetone alcohol 527.86
    N,N-dimethylaniline 275.85
    acrylonitrile 1145.8
    aniline 845.05
    1,3-propanediol 403.93
    bromobenzene 1191.34
    dibromomethane 2315.37
    1,1,2,2-tetrachloroethane 2890.36
    2-methyl-cyclohexyl acetate 271.36
    tetrabutyl urea 184.25
    diisobutyl methanol 123.76
    2-phenylethanol 344.83
    styrene 408.96
    dioctyl adipate 218.75
    dimethyl sulfate 706.44
    ethyl butyrate 419.43
    methyl lactate 311.08
    butyl lactate 228.73
    diethyl carbonate 260.41
    propanediol butyl ether 291.18
    triethyl orthoformate 237.63
    p-tert-butyltoluene 120.56
    methyl 4-tert-butylbenzoate 289.22
    morpholine 2140.72
    tert-butylamine 248.93
    n-dodecanol 72.99
    dimethoxymethane 1468.82
    ethylene carbonate 762.17
    cyrene 326.74
    2-ethoxyethyl acetate 555.75
    2-ethylhexyl acetate 390.86
    1,2,4-trichlorobenzene 877.23
    4-methylpyridine 1774.12
    dibutyl ether 276.29
    2,6-dimethyl-4-heptanol 123.76
    DEF 1166.46
    dimethyl isosorbide 556.68
    tetrachloroethylene 1865.54
    eugenol 281.16
    triacetin 378.62
    span 80 225.78
    1,4-butanediol 161.24
    1,1-dichloroethane 2357.83
    2-methyl-1-pentanol 223.1
    methyl formate 1080.7
    2-methyl-1-butanol 298.02
    n-decane 25.81
    butyronitrile 720.11
    3,7-dimethyl-1-octanol 141.33
    1-chlorooctane 150.54
    1-chlorotetradecane 55.01
    n-nonane 25.65
    undecane 19.52
    tert-butylcyclohexane 41.99
    cyclooctane 38.23
    cyclopentanol 604.04
    tetrahydropyran 1995.24
    tert-amyl methyl ether 319.24
    2,5,8-trioxanonane 511.49
    1-hexene 199.33
    2-isopropoxyethanol 332.65
    2,2,2-trifluoroethanol 218.72
    methyl butyrate 707.85

    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