3-Methylthiohexanal

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  • Identifiers

    CAS number
    38433-74-8

    Molecular formula
    C7H14OS

    SMILES
    CCCC(CC=O)SC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 81.77%
    Fatty 62.39%
    Vegetable 57.88%
    Sulfurous 44.02%
    Onion 38.29%
    Meaty 37.09%
    Savory 36.45%
    Cabbage 35.29%
    Roasted 35.0%
    Pungent 34.83%

     

    Flavor
    Green 75.89%
    Sulfurous 39.97%
    Metallic 37.01%
    Vegetable 36.54%
    Onion 35.53%
    Tropical 32.99%
    Tomato 31.09%
    Earthy 28.62%
    Garlic 28.03%
    Sulfury 27.3%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    5.94 (weak acid)

    Molecular weight
    146.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 206.00 to 207.00 °C. @ 760.00 mm Hg

    Flash point

    • 75.29 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in ethanol, triacetin and heptane
    • 1 ml in 2 ml 70% alcohol (in ethanol)

  • Synonyms

    • 3-(Methylthio)hexanal
    • 38433-74-8
    • 3-Methylthiohexanal
    • 3-methylsulfanylhexanal
    • Hexanal, 3-(methylthio)-
    • EINECS 253-929-0
    • 1U9V3213BJ
    • FEMA NO. 3877
    • 3-(METHYLSULFANYL)HEXANAL
    • DTXSID80865912
    • 3-METHYLTHIOHEXANAL [FHFI]
    • (+/-)-3-METHYLTHIOHEXANAL
    • 3-METHYLTHIOHEXANAL, (+/-)-
    • 3-Methylthio hexanal
    • UNII-1U9V3213BJ
    • 3-methylsulanylhexanal
    • 3-Methylthiohexaldehyde
    • Hexanal, 3-(methylthio)
    • SCHEMBL440493
    • FEMA 3877
    • DTXCID60814266
    • CHEBI:173390
    • MFCD08457878
    • AKOS006228517
    • NS00056694
    • A10718
    • Q27252899
    • 253-929-0

  • Applications

    3-Methylthiohexanal (CAS 38433-74-8) is commonly used as an odor-active ingredient and a synthetic building block in fragrance and flavor chemistry, contributing sulfur-containing notes and acting as a precursor to more complex aroma compounds; it is encountered in cosmetics/personal care and household products as a fragrance ingredient; in industrial manufacturing it is used as a building block in the synthesis of sulfur-containing aroma compounds; it may be employed as a component or precursor in polymers/plastics or coatings to enable fragrance release or scenting functionality.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2277.78
    methanol 1896.64
    isopropanol 1699.63
    water 0.38
    ethyl acetate 2100.14
    n-propanol 1711.24
    acetone 4272.24
    n-butanol 1405.8
    acetonitrile 2031.89
    DMF 2356.23
    toluene 869.47
    isobutanol 1129.12
    1,4-dioxane 2805.69
    methyl acetate 1802.82
    THF 4344.08
    2-butanone 2725.99
    n-pentanol 753.41
    sec-butanol 1162.14
    n-hexane 100.06
    ethylene glycol 293.76
    NMP 2201.4
    cyclohexane 318.68
    DMSO 3999.05
    n-butyl acetate 1606.56
    n-octanol 333.24
    chloroform 3682.0
    n-propyl acetate 1045.43
    acetic acid 1417.12
    dichloromethane 3851.15
    cyclohexanone 3885.65
    propylene glycol 442.88
    isopropyl acetate 1019.23
    DMAc 1022.13
    2-ethoxyethanol 897.66
    isopentanol 1059.85
    n-heptane 112.25
    ethyl formate 1213.69
    1,2-dichloroethane 2871.08
    n-hexanol 1092.52
    2-methoxyethanol 1864.16
    isobutyl acetate 563.23
    tetrachloromethane 681.8
    n-pentyl acetate 696.84
    transcutol 3115.35
    n-heptanol 334.8
    ethylbenzene 313.06
    MIBK 880.44
    2-propoxyethanol 1537.67
    tert-butanol 1557.82
    MTBE 1232.37
    2-butoxyethanol 628.0
    propionic acid 1286.43
    o-xylene 440.43
    formic acid 331.75
    diethyl ether 1546.42
    m-xylene 555.9
    p-xylene 403.33
    chlorobenzene 1407.86
    dimethyl carbonate 345.2
    n-octane 40.23
    formamide 561.41
    cyclopentanone 4142.41
    2-pentanone 2128.7
    anisole 671.1
    cyclopentyl methyl ether 1858.37
    gamma-butyrolactone 3781.31
    1-methoxy-2-propanol 1348.74
    pyridine 2593.73
    3-pentanone 1230.32
    furfural 2555.82
    n-dodecane 28.89
    diethylene glycol 970.27
    diisopropyl ether 347.04
    tert-amyl alcohol 978.62
    acetylacetone 1917.68
    n-hexadecane 35.57
    acetophenone 618.13
    methyl propionate 1257.12
    isopentyl acetate 1136.98
    trichloroethylene 4668.74
    n-nonanol 267.8
    cyclohexanol 1466.76
    benzyl alcohol 562.46
    2-ethylhexanol 513.1
    isooctanol 251.76
    dipropyl ether 682.75
    1,2-dichlorobenzene 1028.74
    ethyl lactate 308.9
    propylene carbonate 1631.37
    n-methylformamide 1412.4
    2-pentanol 858.25
    n-pentane 116.14
    1-propoxy-2-propanol 1085.55
    1-methoxy-2-propyl acetate 1157.81
    2-(2-methoxypropoxy) propanol 496.62
    mesitylene 320.28
    ε-caprolactone 2374.66
    p-cymene 243.22
    epichlorohydrin 3649.86
    1,1,1-trichloroethane 2704.94
    2-aminoethanol 624.95
    morpholine-4-carbaldehyde 1920.77
    sulfolane 3976.35
    2,2,4-trimethylpentane 51.14
    2-methyltetrahydrofuran 3338.68
    n-hexyl acetate 850.89
    isooctane 49.8
    2-(2-butoxyethoxy)ethanol 746.29
    sec-butyl acetate 585.21
    tert-butyl acetate 1030.67
    decalin 100.79
    glycerin 473.72
    diglyme 1566.99
    acrylic acid 944.67
    isopropyl myristate 284.21
    n-butyric acid 2002.59
    acetyl acetate 915.43
    di(2-ethylhexyl) phthalate 235.91
    ethyl propionate 744.18
    nitromethane 2705.43
    1,2-diethoxyethane 1225.4
    benzonitrile 1144.09
    trioctyl phosphate 197.67
    1-bromopropane 1529.01
    gamma-valerolactone 4012.58
    n-decanol 195.36
    triethyl phosphate 255.0
    4-methyl-2-pentanol 372.26
    propionitrile 1548.21
    vinylene carbonate 1385.89
    1,1,2-trichlorotrifluoroethane 1639.08
    DMS 567.52
    cumene 179.12
    2-octanol 252.33
    2-hexanone 1127.52
    octyl acetate 351.64
    limonene 456.29
    1,2-dimethoxyethane 1539.91
    ethyl orthosilicate 252.97
    tributyl phosphate 260.09
    diacetone alcohol 1094.55
    N,N-dimethylaniline 325.55
    acrylonitrile 1755.75
    aniline 986.94
    1,3-propanediol 1058.02
    bromobenzene 1491.49
    dibromomethane 2516.24
    1,1,2,2-tetrachloroethane 3112.66
    2-methyl-cyclohexyl acetate 513.88
    tetrabutyl urea 323.52
    diisobutyl methanol 301.85
    2-phenylethanol 674.45
    styrene 457.16
    dioctyl adipate 394.92
    dimethyl sulfate 575.59
    ethyl butyrate 777.82
    methyl lactate 445.36
    butyl lactate 485.42
    diethyl carbonate 422.17
    propanediol butyl ether 596.76
    triethyl orthoformate 448.21
    p-tert-butyltoluene 239.13
    methyl 4-tert-butylbenzoate 474.14
    morpholine 3198.36
    tert-butylamine 852.08
    n-dodecanol 149.67
    dimethoxymethane 1139.22
    ethylene carbonate 1164.14
    cyrene 488.36
    2-ethoxyethyl acetate 909.64
    2-ethylhexyl acetate 819.01
    1,2,4-trichlorobenzene 1128.64
    4-methylpyridine 2263.61
    dibutyl ether 514.61
    2,6-dimethyl-4-heptanol 301.85
    DEF 1437.94
    dimethyl isosorbide 1049.97
    tetrachloroethylene 1958.92
    eugenol 461.03
    triacetin 608.11
    span 80 532.17
    1,4-butanediol 338.89
    1,1-dichloroethane 3077.8
    2-methyl-1-pentanol 530.26
    methyl formate 1027.71
    2-methyl-1-butanol 884.24
    n-decane 53.91
    butyronitrile 1809.54
    3,7-dimethyl-1-octanol 349.13
    1-chlorooctane 280.73
    1-chlorotetradecane 99.18
    n-nonane 56.92
    undecane 37.85
    tert-butylcyclohexane 86.44
    cyclooctane 82.0
    cyclopentanol 1670.9
    tetrahydropyran 3616.62
    tert-amyl methyl ether 732.6
    2,5,8-trioxanonane 860.89
    1-hexene 472.55
    2-isopropoxyethanol 614.04
    2,2,2-trifluoroethanol 368.45
    methyl butyrate 1103.11

    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