3-(Methylthio)heptanal

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  • Identifiers

    CAS number
    51755-70-5

    Molecular formula
    C8H16OS

    SMILES
    CCCCC(CC=O)SC

  • Odor profile

    Fragrance
    Green 80.02%
    Fatty 65.01%
    Vegetable 51.74%
    Citrus 41.83%
    Sulfurous 41.43%
    Meaty 40.87%
    Roasted 38.54%
    Savory 37.72%
    Onion 35.49%
    Tropical 34.28%

     

    Flavor
    Green 73.39%
    Sulfurous 38.46%
    Metallic 36.52%
    Vegetable 33.75%
    Tropical 32.68%
    Onion 32.16%
    Earthy 27.6%
    Tomato 26.86%
    Sulfury 26.63%
    Melon 26.38%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    5.9 (weak acid)

    Molecular weight
    160.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    220°C

    Flash point

    • 85.29 ˚C est.

  • Synonyms

    • 3-(Methylthio)heptanal
    • 51755-70-5
    • Heptanal, 3-(methylthio)-
    • FEMA No. 4183
    • (+/-)-3-(Methylthio)heptanal
    • 3-(Methylthio)heptanal, (+/-)-
    • (+/-)-3-(Methylthio)heptanal [FHFI]
    • 34IN72430S
    • UNII-34IN72430S
    • 3-(METHYLSULFANYL)HEPTANAL
    • 3-sulfanylheptanal
    • (+/-)-3-(methyl thio) heptanal
    • 3-methylsulanylheptanal
    • 3-(methylthio)-heptanal
    • 3-(Methylthio)-Nonanal
    • 3-(Methylsulfanyl)nonanal
    • 3-(Methylsulfanyl)heptanalato
    • DTXSID00966056
    • CHEBI:179845
    • RQOSXGWCILNIKB-UHFFFAOYSA-N
    • DB-228391
    • NS00125101
    • Q27256365

  • Applications

    3-(Methylthio)heptanal (CAS 51755-70-5) is used primarily as a fragrance-related intermediate in perfumery, where it can contribute sulfurous, green, or fruity notes and serve as a building block for more complex scent molecules. In cosmetics and personal care, it may function as a fragrance ingredient within formulations. It is also evaluated as an odorant component in household products such as cleaners and detergents. In industrial manufacturing, it serves as a reactive intermediate for the synthesis of sulfur-containing compounds and as a feedstock for further chemical transformations. In coatings and inks, it can be incorporated as a fragrance additive or aroma-related intermediate to impart specific odor profiles. These applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3927.67
    methanol 3473.48
    isopropanol 2973.57
    water 0.19
    ethyl acetate 3405.4
    n-propanol 3028.05
    acetone 8057.41
    n-butanol 2518.59
    acetonitrile 3459.39
    DMF 4874.03
    toluene 1851.88
    isobutanol 2009.78
    1,4-dioxane 4614.62
    methyl acetate 3016.31
    THF 7207.93
    2-butanone 4911.89
    n-pentanol 1453.31
    sec-butanol 2112.24
    n-hexane 220.39
    ethylene glycol 460.45
    NMP 3728.24
    cyclohexane 686.35
    DMSO 9314.45
    n-butyl acetate 2854.68
    n-octanol 535.3
    chloroform 6126.81
    n-propyl acetate 2125.77
    acetic acid 2286.47
    dichloromethane 6764.18
    cyclohexanone 7544.54
    propylene glycol 856.97
    isopropyl acetate 1558.5
    DMAc 1764.34
    2-ethoxyethanol 1645.39
    isopentanol 1797.7
    n-heptane 191.81
    ethyl formate 2211.83
    1,2-dichloroethane 5010.18
    n-hexanol 1768.23
    2-methoxyethanol 3446.03
    isobutyl acetate 956.27
    tetrachloromethane 1179.32
    n-pentyl acetate 1192.81
    transcutol 5227.65
    n-heptanol 525.35
    ethylbenzene 705.16
    MIBK 1432.85
    2-propoxyethanol 2226.7
    tert-butanol 2714.48
    MTBE 1902.32
    2-butoxyethanol 1005.54
    propionic acid 2414.4
    o-xylene 869.37
    formic acid 522.33
    diethyl ether 2301.05
    m-xylene 1038.05
    p-xylene 879.84
    chlorobenzene 2701.34
    dimethyl carbonate 558.28
    n-octane 59.34
    formamide 1073.54
    cyclopentanone 7659.31
    2-pentanone 3775.24
    anisole 1297.08
    cyclopentyl methyl ether 3199.84
    gamma-butyrolactone 6264.95
    1-methoxy-2-propanol 2324.3
    pyridine 5352.73
    3-pentanone 2067.73
    furfural 4705.17
    n-dodecane 34.33
    diethylene glycol 1292.08
    diisopropyl ether 516.5
    tert-amyl alcohol 1762.33
    acetylacetone 3153.2
    n-hexadecane 42.87
    acetophenone 1276.51
    methyl propionate 2134.03
    isopentyl acetate 1912.91
    trichloroethylene 8916.21
    n-nonanol 425.17
    cyclohexanol 2948.23
    benzyl alcohol 1206.08
    2-ethylhexanol 958.25
    isooctanol 413.1
    dipropyl ether 1110.85
    1,2-dichlorobenzene 1920.86
    ethyl lactate 538.87
    propylene carbonate 2655.04
    n-methylformamide 3101.28
    2-pentanol 1444.56
    n-pentane 202.71
    1-propoxy-2-propanol 1826.5
    1-methoxy-2-propyl acetate 1725.22
    2-(2-methoxypropoxy) propanol 741.06
    mesitylene 548.17
    ε-caprolactone 4554.98
    p-cymene 420.41
    epichlorohydrin 6338.48
    1,1,1-trichloroethane 4775.48
    2-aminoethanol 1167.36
    morpholine-4-carbaldehyde 3484.24
    sulfolane 7180.89
    2,2,4-trimethylpentane 78.39
    2-methyltetrahydrofuran 5806.68
    n-hexyl acetate 1366.47
    isooctane 69.07
    2-(2-butoxyethoxy)ethanol 1152.82
    sec-butyl acetate 1045.51
    tert-butyl acetate 1453.49
    decalin 177.57
    glycerin 833.99
    diglyme 2632.82
    acrylic acid 1736.29
    isopropyl myristate 404.71
    n-butyric acid 3609.8
    acetyl acetate 1398.91
    di(2-ethylhexyl) phthalate 346.05
    ethyl propionate 1427.93
    nitromethane 4894.19
    1,2-diethoxyethane 2071.72
    benzonitrile 2363.61
    trioctyl phosphate 271.12
    1-bromopropane 2398.26
    gamma-valerolactone 7399.05
    n-decanol 290.88
    triethyl phosphate 407.45
    4-methyl-2-pentanol 613.56
    propionitrile 2737.95
    vinylene carbonate 2458.03
    1,1,2-trichlorotrifluoroethane 3079.9
    DMS 864.29
    cumene 351.64
    2-octanol 406.12
    2-hexanone 2250.22
    octyl acetate 498.18
    limonene 783.81
    1,2-dimethoxyethane 2893.23
    ethyl orthosilicate 406.12
    tributyl phosphate 387.07
    diacetone alcohol 1806.36
    N,N-dimethylaniline 633.83
    acrylonitrile 3414.22
    aniline 2204.29
    1,3-propanediol 1753.31
    bromobenzene 2904.54
    dibromomethane 4438.54
    1,1,2,2-tetrachloroethane 5958.62
    2-methyl-cyclohexyl acetate 827.43
    tetrabutyl urea 478.7
    diisobutyl methanol 498.42
    2-phenylethanol 1170.64
    styrene 1050.24
    dioctyl adipate 606.52
    dimethyl sulfate 918.64
    ethyl butyrate 1457.47
    methyl lactate 734.32
    butyl lactate 829.42
    diethyl carbonate 729.63
    propanediol butyl ether 949.11
    triethyl orthoformate 784.89
    p-tert-butyltoluene 395.96
    methyl 4-tert-butylbenzoate 729.02
    morpholine 6288.05
    tert-butylamine 1519.8
    n-dodecanol 206.92
    dimethoxymethane 2060.16
    ethylene carbonate 2034.76
    cyrene 732.13
    2-ethoxyethyl acetate 1471.06
    2-ethylhexyl acetate 1394.5
    1,2,4-trichlorobenzene 2208.23
    4-methylpyridine 5035.04
    dibutyl ether 897.53
    2,6-dimethyl-4-heptanol 498.42
    DEF 2774.37
    dimethyl isosorbide 1479.3
    tetrachloroethylene 3787.27
    eugenol 739.17
    triacetin 958.32
    span 80 794.5
    1,4-butanediol 601.21
    1,1-dichloroethane 5091.11
    2-methyl-1-pentanol 1043.23
    methyl formate 1994.42
    2-methyl-1-butanol 1637.07
    n-decane 71.74
    butyronitrile 3257.49
    3,7-dimethyl-1-octanol 576.84
    1-chlorooctane 421.04
    1-chlorotetradecane 121.54
    n-nonane 78.2
    undecane 47.66
    tert-butylcyclohexane 140.09
    cyclooctane 164.16
    cyclopentanol 3110.5
    tetrahydropyran 6583.88
    tert-amyl methyl ether 1150.25
    2,5,8-trioxanonane 1278.56
    1-hexene 1001.04
    2-isopropoxyethanol 1048.13
    2,2,2-trifluoroethanol 562.74
    methyl butyrate 2363.6

    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