4-(Methylthio)benzaldehyde

Overview IFRA Request a quote

  • Identifiers

    CAS number
    3446-89-7

    Molecular formula
    C8H8OS

    SMILES
    CSC1=CC=C(C=C1)C=O

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 58.58%
    Sweet 53.58%
    Spicy 52.69%
    Roasted 48.65%
    Meaty 47.89%
    Burnt 43.25%
    Coffee 42.85%
    Almond 41.48%
    Smoky 39.39%
    Phenolic 39.29%

     

    Flavor
    Sweet 44.08%
    Sulfurous 39.19%
    Spicy 39.04%
    Woody 37.74%
    Almond 37.22%
    Bitter 31.05%
    Sulfur 30.87%
    Horseradish 30.83%
    Cinnamon 30.47%
    Garlic 29.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.97 (weak acid)

    Molecular weight
    152.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    278°C

    Flash point

    • 113.49 ˚C est.

  • Synonyms

    • 4-(Methylthio)benzaldehyde
    • 4-methylsulfanylbenzaldehyde
    • Benzaldehyde, 4-(methylthio)-
    • p-Methylthiobenzaldehyde
    • 4-(Methylmercapto)benzaldehyde
    • p-Methylmercaptobenzaldehyde
    • UNII-1TVQ11BIY8
    • EINECS 222-365-7
    • 1TVQ11BIY8
    • DTXSID0033047
    • 4-methanethiobenzaldehyde
    • DTXCID8013047
    • QRVYABWJVXXOTN-UHFFFAOYSA-
    • 4-METHANESULFANYLBENZALDEHYDE
    • BENZALDEHYDE, P-(METHYLTHIO)-
    • METHYL 4-FORMYLPHENYL THIOETHER
    • RefChem:97509
    • 222-365-7
    • InChI=1/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
    • QRVYABWJVXXOTN-UHFFFAOYSA-N
    • 3446-89-7
    • p-(Methylthio)benzaldehyde
    • 4-(Methylsulfanyl)benzaldehyde
    • 4-Methylthio benzaldehyde
    • 4-Methylmercaptobenzaldehyde
    • MFCD00006948
    • 4-Aldehyde thioanisole
    • 4-Formylthioanisole
    • p-methylsulfanylbenzaldehyde
    • 4-(Methylthio)-benzaldehyde
    • 4-methylsulfanyl-benzaldehyde
    • MLS002174249
    • SCHEMBL195686
    • SCHEMBL195687
    • CHEMBL1556223
    • 4-(Methylsulfanyl)benzaldehyde #
    • 4-(Methylthio)benzaldehyde, 95%
    • HMS3039L09
    • BB_SC-11238
    • STR03117
    • Tox21_200004
    • SBB040212
    • STL194070
    • AKOS000119424
    • CS-W016298
    • FM36588
    • PS-3197
    • s11974
    • NCGC00090956-01
    • NCGC00090956-02
    • NCGC00257558-01
    • AC-10936
    • SMR001261424
    • ST088222
    • CAS-3446-89-7
    • DB-048628
    • M0739
    • NS00022077
    • EN300-20437
    • F402351
    • BRD-K37073910-001-04-0
    • Q27252879
    • F2190-0579
    • Z104478194
    • 3446-89-7

  • Applications

    4-(Methylthio)benzaldehyde (CAS 3446-89-7) is commonly used as a chemical intermediate in organic synthesis, serving as a building block for fragrance compounds in perfumery, as a precursor to dyes and pigments for industrial manufacturing, and as a starting material for pharmaceutical and agrochemical syntheses; it can also function as a link or coupling point for specialty polymers or resin formulations in polymer and coatings applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 117.57
    methanol 95.82
    isopropanol 62.86
    water 0.2
    ethyl acetate 595.56
    n-propanol 93.5
    acetone 524.72
    n-butanol 74.55
    acetonitrile 420.52
    DMF 628.27
    toluene 215.9
    isobutanol 55.99
    1,4-dioxane 667.39
    methyl acetate 567.13
    THF 659.42
    2-butanone 553.13
    n-pentanol 79.88
    sec-butanol 79.84
    n-hexane 9.68
    ethylene glycol 36.06
    NMP 1112.08
    cyclohexane 28.26
    DMSO 1344.38
    n-butyl acetate 467.7
    n-octanol 46.43
    chloroform 880.06
    n-propyl acetate 432.69
    acetic acid 332.84
    dichloromethane 1203.74
    cyclohexanone 818.91
    propylene glycol 42.79
    isopropyl acetate 258.26
    DMAc 581.92
    2-ethoxyethanol 262.12
    isopentanol 78.63
    n-heptane 11.97
    ethyl formate 346.76
    1,2-dichloroethane 1010.45
    n-hexanol 96.53
    2-methoxyethanol 321.29
    isobutyl acetate 169.74
    tetrachloromethane 146.9
    n-pentyl acetate 195.79
    transcutol 2343.49
    n-heptanol 47.43
    ethylbenzene 123.31
    MIBK 173.5
    2-propoxyethanol 263.79
    tert-butanol 105.71
    MTBE 145.71
    2-butoxyethanol 166.43
    propionic acid 279.2
    o-xylene 139.52
    formic acid 154.38
    diethyl ether 218.37
    m-xylene 124.25
    p-xylene 152.26
    chlorobenzene 505.16
    dimethyl carbonate 192.63
    n-octane 3.32
    formamide 563.91
    cyclopentanone 1007.38
    2-pentanone 349.87
    anisole 445.35
    cyclopentyl methyl ether 308.14
    gamma-butyrolactone 1293.4
    1-methoxy-2-propanol 203.78
    pyridine 976.46
    3-pentanone 308.84
    furfural 1445.1
    n-dodecane 2.53
    diethylene glycol 212.03
    diisopropyl ether 65.2
    tert-amyl alcohol 123.06
    acetylacetone 610.13
    n-hexadecane 3.18
    acetophenone 481.85
    methyl propionate 411.65
    isopentyl acetate 332.28
    trichloroethylene 2355.47
    n-nonanol 43.64
    cyclohexanol 123.1
    benzyl alcohol 250.23
    2-ethylhexanol 88.61
    isooctanol 45.46
    dipropyl ether 136.87
    1,2-dichlorobenzene 551.42
    ethyl lactate 144.32
    propylene carbonate 698.81
    n-methylformamide 510.14
    2-pentanol 59.57
    n-pentane 7.3
    1-propoxy-2-propanol 207.33
    1-methoxy-2-propyl acetate 484.61
    2-(2-methoxypropoxy) propanol 274.47
    mesitylene 76.92
    ε-caprolactone 821.36
    p-cymene 79.07
    epichlorohydrin 1487.64
    1,1,1-trichloroethane 734.9
    2-aminoethanol 74.27
    morpholine-4-carbaldehyde 1044.78
    sulfolane 1590.26
    2,2,4-trimethylpentane 7.15
    2-methyltetrahydrofuran 572.15
    n-hexyl acetate 233.47
    isooctane 5.42
    2-(2-butoxyethoxy)ethanol 374.22
    sec-butyl acetate 238.66
    tert-butyl acetate 293.02
    decalin 19.39
    glycerin 92.94
    diglyme 943.25
    acrylic acid 323.08
    isopropyl myristate 78.03
    n-butyric acid 273.28
    acetyl acetate 388.44
    di(2-ethylhexyl) phthalate 86.19
    ethyl propionate 320.42
    nitromethane 1442.85
    1,2-diethoxyethane 538.97
    benzonitrile 429.98
    trioctyl phosphate 52.03
    1-bromopropane 228.6
    gamma-valerolactone 1369.78
    n-decanol 32.06
    triethyl phosphate 153.44
    4-methyl-2-pentanol 42.97
    propionitrile 215.9
    vinylene carbonate 637.35
    1,1,2-trichlorotrifluoroethane 934.36
    DMS 349.44
    cumene 73.21
    2-octanol 31.84
    2-hexanone 357.22
    octyl acetate 99.07
    limonene 109.9
    1,2-dimethoxyethane 527.56
    ethyl orthosilicate 137.6
    tributyl phosphate 89.09
    diacetone alcohol 303.69
    N,N-dimethylaniline 222.11
    acrylonitrile 430.9
    aniline 345.68
    1,3-propanediol 112.2
    bromobenzene 497.48
    dibromomethane 595.42
    1,1,2,2-tetrachloroethane 1381.59
    2-methyl-cyclohexyl acetate 231.86
    tetrabutyl urea 111.82
    diisobutyl methanol 56.78
    2-phenylethanol 221.4
    styrene 193.53
    dioctyl adipate 162.16
    dimethyl sulfate 428.05
    ethyl butyrate 342.53
    methyl lactate 164.31
    butyl lactate 156.27
    diethyl carbonate 247.25
    propanediol butyl ether 169.36
    triethyl orthoformate 210.73
    p-tert-butyltoluene 68.06
    methyl 4-tert-butylbenzoate 229.13
    morpholine 696.54
    tert-butylamine 61.42
    n-dodecanol 23.99
    dimethoxymethane 301.7
    ethylene carbonate 457.51
    cyrene 300.54
    2-ethoxyethyl acetate 434.02
    2-ethylhexyl acetate 289.79
    1,2,4-trichlorobenzene 659.8
    4-methylpyridine 801.14
    dibutyl ether 108.65
    2,6-dimethyl-4-heptanol 56.78
    DEF 513.85
    dimethyl isosorbide 591.9
    tetrachloroethylene 931.47
    eugenol 239.32
    triacetin 351.52
    span 80 183.47
    1,4-butanediol 49.93
    1,1-dichloroethane 570.86
    2-methyl-1-pentanol 90.57
    methyl formate 392.2
    2-methyl-1-butanol 74.13
    n-decane 4.5
    butyronitrile 188.06
    3,7-dimethyl-1-octanol 68.93
    1-chlorooctane 42.85
    1-chlorotetradecane 14.43
    n-nonane 4.22
    undecane 3.25
    tert-butylcyclohexane 15.48
    cyclooctane 9.53
    cyclopentanol 139.11
    tetrahydropyran 464.13
    tert-amyl methyl ether 131.4
    2,5,8-trioxanonane 567.72
    1-hexene 52.02
    2-isopropoxyethanol 184.09
    2,2,2-trifluoroethanol 193.97
    methyl butyrate 448.97

    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