1-Heptanethiol

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  • Identifiers

    CAS number
    1639-09-4

    Molecular formula
    C7H16S

    SMILES
    CCCCCCCS

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 89.56%
    Meaty 81.66%
    Fatty 71.64%
    Roasted 65.16%
    Vegetable 64.25%
    Savory 63.13%
    Onion 52.63%
    Alliaceous 50.02%
    Garlic 45.17%
    Burnt 42.96%

     

    Flavor
    Fatty 53.59%
    Sulfurous 53.32%
    Meaty 49.95%
    Sulfury 45.38%
    Onion 43.03%
    Burnt 42.88%
    Fishy 39.92%
    Garlic 39.48%
    Roasted 35.21%
    Fat 32.28%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    9.61 (weak base)

    Molecular weight
    132.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -46 °F (NIOSH, 2024)
    • -43 °C
    • -46 °F

    Boiling point

    • 351 °F at 760 mmHg (NIOSH, 2024)
    • 175.00 °C. @ 765.00 mm Hg
    • 176 °C
    • 351 °F

    Flash point

    • 51.94 ˚C est.
    • 115 °F (NIOSH, 2024)
    • 46 °C
    • 46 °C c.c.
    • 115 °F

    Solubility expt.

    • Insoluble (NIOSH, 2024)
    • 0.00926 mg/mL at 20 °C
    • Solubility in water: very poor
    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)
    • Insoluble

  • Synonyms

    • 1-HEPTANETHIOL
    • 1639-09-4
    • heptane-1-thiol
    • Heptyl mercaptan
    • n-Heptylmercaptan
    • Heptyl thiol
    • Heptylthiol
    • n-HEPTYL MERCAPTAN
    • 1-heptylthiol
    • USAF EK-2122
    • Normal-heptyl mercaptan
    • EINECS 216-678-8
    • NSC 71119
    • UNII-380ZE61GR2
    • BRN 1731687
    • 380ZE61GR2
    • NSC-71119
    • DTXSID3061841
    • FEMA NO. 4259
    • HEPTANE-1-THIOL [FHFI]
    • 4-01-00-01738 (Beilstein Handbook Reference)
    • 1-Heptanethiol, 98%
    • n-heptanethiol
    • heptanethiol
    • nHeptylmercaptan
    • Mercaptan C7
    • n-Thioheptyl alcohol
    • MFCD00004911
    • WLN: SH7
    • SCHEMBL28162
    • DTXCID8035263
    • CHEBI:169461
    • NSC71119
    • AKOS015897644
    • LS-13385
    • 1-Heptanethiol, purum, >=98.0% (GC)
    • DB-021333
    • H0029
    • NS00021727
    • D90781
    • A810525
    • Q20966918

  • Applications

    1-Heptanethiol is a small alkanethiol that serves primarily as an intermediate and functionalization reagent across several industries. In gas odorization and industrial applications, its thiol group provides a strong, easily detectable odor used to aid leak detection. It also acts as a versatile building block in organic synthesis to form thioethers, disulfides, and related sulfur-containing compounds. In polymer chemistry, it may function as a radical chain-transfer agent to control molecular weight during polymerization. For surface science and electronics, 1-heptanethiol can form self-assembled monolayers on metal surfaces (notably gold) to modify surfaces and support sensor development. In perfumery and flavor work, it may be evaluated as a fragrance or aroma component to contribute sulfurous or green notes, directly or as a precursor to other sulfur-containing odorants. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2822.31
    methanol 1846.82
    isopropanol 2808.96
    water 0.09
    ethyl acetate 2574.3
    n-propanol 2828.61
    acetone 4424.28
    n-butanol 3567.05
    acetonitrile 1669.85
    DMF 1759.18
    toluene 1671.21
    isobutanol 2101.12
    1,4-dioxane 4693.62
    methyl acetate 1642.18
    THF 9212.24
    2-butanone 3186.72
    n-pentanol 2048.35
    sec-butanol 2627.75
    n-hexane 2265.59
    ethylene glycol 208.69
    NMP 1299.72
    cyclohexane 3880.76
    DMSO 3074.52
    n-butyl acetate 4566.94
    n-octanol 919.72
    chloroform 4464.78
    n-propyl acetate 1967.73
    acetic acid 1179.81
    dichloromethane 3659.57
    cyclohexanone 4540.07
    propylene glycol 379.17
    isopropyl acetate 1658.6
    DMAc 928.41
    2-ethoxyethanol 1391.89
    isopentanol 2618.23
    n-heptane 2660.04
    ethyl formate 1041.76
    1,2-dichloroethane 2864.39
    n-hexanol 3473.84
    2-methoxyethanol 2330.17
    isobutyl acetate 1146.21
    tetrachloromethane 1367.61
    n-pentyl acetate 1366.65
    transcutol 3759.29
    n-heptanol 1128.01
    ethylbenzene 668.03
    MIBK 1668.81
    2-propoxyethanol 2758.82
    tert-butanol 3412.74
    MTBE 3751.3
    2-butoxyethanol 1268.89
    propionic acid 1138.35
    o-xylene 651.77
    formic acid 141.92
    diethyl ether 6238.95
    m-xylene 777.58
    p-xylene 827.88
    chlorobenzene 1417.53
    dimethyl carbonate 263.66
    n-octane 476.11
    formamide 220.11
    cyclopentanone 4007.64
    2-pentanone 3479.03
    anisole 912.57
    cyclopentyl methyl ether 3968.69
    gamma-butyrolactone 2388.8
    1-methoxy-2-propanol 1855.49
    pyridine 3454.98
    3-pentanone 1981.87
    furfural 1549.6
    n-dodecane 168.57
    diethylene glycol 1005.74
    diisopropyl ether 1550.49
    tert-amyl alcohol 2275.7
    acetylacetone 1791.6
    n-hexadecane 197.94
    acetophenone 667.01
    methyl propionate 1245.64
    isopentyl acetate 2821.74
    trichloroethylene 3540.54
    n-nonanol 756.26
    cyclohexanol 2752.87
    benzyl alcohol 673.92
    2-ethylhexanol 2200.17
    isooctanol 823.31
    dipropyl ether 5512.82
    1,2-dichlorobenzene 909.64
    ethyl lactate 334.4
    propylene carbonate 1214.37
    n-methylformamide 727.72
    2-pentanol 2427.31
    n-pentane 2106.33
    1-propoxy-2-propanol 2666.38
    1-methoxy-2-propyl acetate 1534.11
    2-(2-methoxypropoxy) propanol 610.47
    mesitylene 509.55
    ε-caprolactone 2564.66
    p-cymene 646.71
    epichlorohydrin 2818.71
    1,1,1-trichloroethane 3008.27
    2-aminoethanol 548.65
    morpholine-4-carbaldehyde 1467.32
    sulfolane 2167.25
    2,2,4-trimethylpentane 417.36
    2-methyltetrahydrofuran 6695.49
    n-hexyl acetate 1376.05
    isooctane 360.44
    2-(2-butoxyethoxy)ethanol 1098.51
    sec-butyl acetate 1112.73
    tert-butyl acetate 1554.82
    decalin 529.43
    glycerin 401.91
    diglyme 2251.16
    acrylic acid 645.06
    isopropyl myristate 500.21
    n-butyric acid 2577.93
    acetyl acetate 1032.38
    di(2-ethylhexyl) phthalate 296.87
    ethyl propionate 1181.72
    nitromethane 1336.58
    1,2-diethoxyethane 3244.71
    benzonitrile 1122.33
    trioctyl phosphate 288.9
    1-bromopropane 4240.31
    gamma-valerolactone 2983.84
    n-decanol 511.3
    triethyl phosphate 495.82
    4-methyl-2-pentanol 1085.54
    propionitrile 2098.95
    vinylene carbonate 876.97
    1,1,2-trichlorotrifluoroethane 1390.03
    DMS 510.59
    cumene 371.06
    2-octanol 715.52
    2-hexanone 2629.57
    octyl acetate 570.71
    limonene 1533.47
    1,2-dimethoxyethane 3354.71
    ethyl orthosilicate 587.97
    tributyl phosphate 375.86
    diacetone alcohol 1226.88
    N,N-dimethylaniline 509.16
    acrylonitrile 1462.23
    aniline 1316.03
    1,3-propanediol 1176.64
    bromobenzene 1584.65
    dibromomethane 3641.12
    1,1,2,2-tetrachloroethane 2947.99
    2-methyl-cyclohexyl acetate 1024.02
    tetrabutyl urea 490.85
    diisobutyl methanol 1154.0
    2-phenylethanol 992.27
    styrene 953.48
    dioctyl adipate 568.65
    dimethyl sulfate 355.5
    ethyl butyrate 2375.06
    methyl lactate 306.88
    butyl lactate 632.59
    diethyl carbonate 929.46
    propanediol butyl ether 733.54
    triethyl orthoformate 1381.85
    p-tert-butyltoluene 602.91
    methyl 4-tert-butylbenzoate 482.06
    morpholine 5528.79
    tert-butylamine 2845.17
    n-dodecanol 378.29
    dimethoxymethane 1746.69
    ethylene carbonate 965.06
    cyrene 435.44
    2-ethoxyethyl acetate 1097.49
    2-ethylhexyl acetate 2360.38
    1,2,4-trichlorobenzene 961.25
    4-methylpyridine 2782.31
    dibutyl ether 2516.14
    2,6-dimethyl-4-heptanol 1154.0
    DEF 1973.81
    dimethyl isosorbide 1009.55
    tetrachloroethylene 2260.56
    eugenol 452.83
    triacetin 682.04
    span 80 782.04
    1,4-butanediol 363.54
    1,1-dichloroethane 3645.07
    2-methyl-1-pentanol 1506.24
    methyl formate 493.08
    2-methyl-1-butanol 2161.02
    n-decane 387.51
    butyronitrile 3165.61
    3,7-dimethyl-1-octanol 917.76
    1-chlorooctane 862.13
    1-chlorotetradecane 265.53
    n-nonane 482.95
    undecane 236.03
    tert-butylcyclohexane 460.31
    cyclooctane 962.77
    cyclopentanol 2675.08
    tetrahydropyran 9843.87
    tert-amyl methyl ether 2071.19
    2,5,8-trioxanonane 1164.09
    1-hexene 4332.04
    2-isopropoxyethanol 1045.27
    2,2,2-trifluoroethanol 221.43
    methyl butyrate 1767.75

    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