1-Methoxy-3-heptanethiol, (3S)-

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  • Identifiers

    CAS number
    400052-49-5

    Molecular formula
    C8H18OS

    SMILES
    CCCC[C@@H](CCOC)S

  • Odor profile

    Fragrance
    Fruity 77.99%
    Sulfurous 72.19%
    Green 68.76%
    Tropical 64.31%
    Herbal 62.07%
    Grapefruit 58.16%
    Black currant 50.62%
    Onion 42.41%
    Vegetable 41.51%
    Citrus 41.29%

     

    Flavor
    Sulfurous 64.51%
    Green 44.32%
    Onion 43.47%
    Sulfury 41.95%
    Tropical 40.7%
    Vegetable 37.84%
    Meaty 34.67%
    Metallic 30.09%
    Burnt 29.63%
    Garlic 28.91%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.3 (neutral)

    Molecular weight
    162.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    203°C

    Flash point

    • 57.09 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • (S)-1-methoxy-3-heptanethiol
    • 1-Methoxy-3-heptanethiol, (3S)-
    • FEMA No. 4162
    • 7QSJ4T5U48
    • 3-Heptanethiol, 1-methoxy-, (3S)-
    • (S1)-1-methoxy-3-heptanethiol [FHFI]
    • 400052-49-5
    • UNII-7QSJ4T5U48
    • (S1)-METHOXY-3-HEPTANETHIOL
    • (3S)-1-methoxy-3-heptanethiol
    • (3S)-1-methoxyheptane-3-thiol
    • DTXSID30193075
    • 2-heptoxyethanethiol
    • SCHEMBL5158910
    • DTXCID40115566
    • CHEBI:169682
    • HRYCNFLXCKVTER-QMMMGPOBSA-N
    • (S1)-1-METHOXY-3-HEPTANETHIOL
    • NS00122049
    • Q27268725
    • 639-097-5

  • Applications

    1-Methoxy-3-heptanethiol, (3S)- (CAS 400052-49-5) is commonly used as an odorant and fragrance intermediate in perfumery and flavor applications, contributing sulfur-containing notes and serving as a building block for more complex aroma compounds; it may also be employed in cosmetics/personal care formulations as a fragrance ingredient to provide a defined scent profile. In industrial manufacturing, it functions as a chemical intermediate for the synthesis of sulfur-containing aroma compounds and related specialty chemicals. Additionally, it can act as an odor-active additive in coatings/inks and in select cleaning and household product formulations to impart a controlled fragrance contribution.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3836.82
    methanol 2714.58
    isopropanol 3425.96
    water 0.55
    ethyl acetate 1911.29
    n-propanol 3115.35
    acetone 4390.98
    n-butanol 2810.78
    acetonitrile 2029.34
    DMF 2092.59
    toluene 853.04
    isobutanol 2269.92
    1,4-dioxane 3589.8
    methyl acetate 1910.35
    THF 5101.8
    2-butanone 2940.97
    n-pentanol 1528.2
    sec-butanol 2864.47
    n-hexane 313.23
    ethylene glycol 616.2
    NMP 1287.01
    cyclohexane 824.33
    DMSO 4058.86
    n-butyl acetate 1650.15
    n-octanol 554.81
    chloroform 4880.8
    n-propyl acetate 1204.39
    acetic acid 2346.96
    dichloromethane 3877.86
    cyclohexanone 3648.75
    propylene glycol 1186.1
    isopropyl acetate 987.19
    DMAc 1071.51
    2-ethoxyethanol 1715.46
    isopentanol 2025.55
    n-heptane 274.0
    ethyl formate 1155.57
    1,2-dichloroethane 2686.74
    n-hexanol 1783.13
    2-methoxyethanol 3020.0
    isobutyl acetate 672.88
    tetrachloromethane 1070.17
    n-pentyl acetate 746.68
    transcutol 3886.1
    n-heptanol 565.01
    ethylbenzene 381.88
    MIBK 904.0
    2-propoxyethanol 1873.12
    tert-butanol 3375.84
    MTBE 2120.06
    2-butoxyethanol 902.06
    propionic acid 1731.74
    o-xylene 480.63
    formic acid 441.11
    diethyl ether 2291.68
    m-xylene 516.13
    p-xylene 512.76
    chlorobenzene 1160.39
    dimethyl carbonate 291.78
    n-octane 81.02
    formamide 610.08
    cyclopentanone 3213.37
    2-pentanone 2090.91
    anisole 758.38
    cyclopentyl methyl ether 1915.6
    gamma-butyrolactone 2549.49
    1-methoxy-2-propanol 2093.43
    pyridine 2650.44
    3-pentanone 1270.57
    furfural 2106.13
    n-dodecane 49.1
    diethylene glycol 1329.66
    diisopropyl ether 468.68
    tert-amyl alcohol 2264.95
    acetylacetone 1630.38
    n-hexadecane 57.71
    acetophenone 658.29
    methyl propionate 1140.93
    isopentyl acetate 1189.99
    trichloroethylene 4485.23
    n-nonanol 422.41
    cyclohexanol 2594.84
    benzyl alcohol 768.47
    2-ethylhexanol 871.0
    isooctanol 442.26
    dipropyl ether 1051.58
    1,2-dichlorobenzene 893.15
    ethyl lactate 424.45
    propylene carbonate 1299.74
    n-methylformamide 1201.93
    2-pentanol 1751.46
    n-pentane 343.43
    1-propoxy-2-propanol 1456.29
    1-methoxy-2-propyl acetate 994.81
    2-(2-methoxypropoxy) propanol 674.9
    mesitylene 315.33
    ε-caprolactone 2159.43
    p-cymene 302.82
    epichlorohydrin 3041.43
    1,1,1-trichloroethane 3046.08
    2-aminoethanol 1303.39
    morpholine-4-carbaldehyde 1649.61
    sulfolane 2538.51
    2,2,4-trimethylpentane 124.08
    2-methyltetrahydrofuran 3601.25
    n-hexyl acetate 928.98
    isooctane 99.69
    2-(2-butoxyethoxy)ethanol 1029.51
    sec-butyl acetate 673.8
    tert-butyl acetate 1010.4
    decalin 172.27
    glycerin 1068.18
    diglyme 1994.8
    acrylic acid 1195.35
    isopropyl myristate 311.5
    n-butyric acid 2571.09
    acetyl acetate 934.1
    di(2-ethylhexyl) phthalate 267.25
    ethyl propionate 710.46
    nitromethane 2673.76
    1,2-diethoxyethane 1429.92
    benzonitrile 1139.83
    trioctyl phosphate 223.82
    1-bromopropane 2008.9
    gamma-valerolactone 3102.32
    n-decanol 297.42
    triethyl phosphate 306.65
    4-methyl-2-pentanol 669.25
    propionitrile 1787.73
    vinylene carbonate 1121.94
    1,1,2-trichlorotrifluoroethane 2135.83
    DMS 553.73
    cumene 233.9
    2-octanol 420.14
    2-hexanone 1405.92
    octyl acetate 384.6
    limonene 592.04
    1,2-dimethoxyethane 2509.66
    ethyl orthosilicate 318.14
    tributyl phosphate 289.62
    diacetone alcohol 1172.93
    N,N-dimethylaniline 393.51
    acrylonitrile 1725.04
    aniline 1208.08
    1,3-propanediol 1856.73
    bromobenzene 1185.01
    dibromomethane 2999.57
    1,1,2,2-tetrachloroethane 3542.72
    2-methyl-cyclohexyl acetate 600.26
    tetrabutyl urea 339.76
    diisobutyl methanol 457.53
    2-phenylethanol 730.54
    styrene 547.72
    dioctyl adipate 444.85
    dimethyl sulfate 483.73
    ethyl butyrate 858.94
    methyl lactate 537.08
    butyl lactate 564.43
    diethyl carbonate 489.7
    propanediol butyl ether 918.69
    triethyl orthoformate 564.29
    p-tert-butyltoluene 301.71
    methyl 4-tert-butylbenzoate 504.08
    morpholine 4444.48
    tert-butylamine 2142.63
    n-dodecanol 226.96
    dimethoxymethane 1266.62
    ethylene carbonate 985.76
    cyrene 571.23
    2-ethoxyethyl acetate 873.47
    2-ethylhexyl acetate 910.71
    1,2,4-trichlorobenzene 1094.61
    4-methylpyridine 2197.33
    dibutyl ether 823.51
    2,6-dimethyl-4-heptanol 457.53
    DEF 1330.86
    dimethyl isosorbide 939.79
    tetrachloroethylene 2471.83
    eugenol 514.46
    triacetin 744.03
    span 80 724.15
    1,4-butanediol 705.08
    1,1-dichloroethane 3487.88
    2-methyl-1-pentanol 1052.39
    methyl formate 892.82
    2-methyl-1-butanol 1881.51
    n-decane 100.85
    butyronitrile 2088.28
    3,7-dimethyl-1-octanol 549.5
    1-chlorooctane 391.91
    1-chlorotetradecane 131.81
    n-nonane 114.78
    undecane 66.37
    tert-butylcyclohexane 151.41
    cyclooctane 185.9
    cyclopentanol 2491.14
    tetrahydropyran 4989.95
    tert-amyl methyl ether 1144.07
    2,5,8-trioxanonane 1132.54
    1-hexene 1058.23
    2-isopropoxyethanol 1075.15
    2,2,2-trifluoroethanol 529.14
    methyl butyrate 1124.48

    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