2-Mercapto-4-heptanol

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  • Identifiers

    CAS number
    1006684-20-3

    Molecular formula
    C7H16OS

    SMILES
    CCCC(CC(C)S)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 60.02%
    Fruity 57.58%
    Grapefruit 56.08%
    Meaty 55.64%
    Roasted 47.26%
    Tropical 44.99%
    Black currant 43.99%
    Onion 42.49%
    Savory 41.94%
    Citrus 34.6%

     

    Flavor
    Sulfurous 58.39%
    Onion 41.91%
    Meaty 38.31%
    Sulfury 34.27%
    Tropical 30.15%
    Fishy 28.59%
    Roasted 27.44%
    Vegetable 26.44%
    Mild 25.62%
    Box tree 24.02%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.63 (neutral)

    Molecular weight
    148.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    210°C

    Flash point

    • 78.42 ˚C est.

  • Synonyms

    • 2-Mercapto-4-heptanol
    • 2-Sulfanylheptan-4-ol
    • 2-Thioheptan-4-ol
    • Fema No. 4733
    • ZO97K19VRJ
    • DTXSID201019751
    • 1006684-20-3
    • RefChem:474023
    • DTXCID501477651
    • (+-)-2-MERCAPTOHEPTAN-4-OL
    • UNII-ZO97K19VRJ
    • (+/-)-2-Mercaptoheptan-4-ol
    • SCHEMBL17941511
    • NS00126242
    • 1006684-20-3

  • Applications

    2-Mercapto-4-heptanol (CAS 1006684-20-3) is a bifunctional thiol–alcohol that serves as a versatile building block in specialty formulations. In perfumery and cosmetics it may be used as a fragrance/odorant component or odorant precursor, leveraging the thiol group to impart distinctive notes while the hydroxyl group enables further functionalization. In industrial manufacturing it can function as a chemical intermediate for specialty polymers and coatings, enabling thiol-ene crosslinking and UV-curable systems. In adhesives and coatings, it may act as a reactive coupling agent or crosslinker to enhance adhesion and network formation. It can also be employed for surface modification, such as forming self-assembled monolayers on metal substrates, or as a ligand in catalytic or electronic surface applications. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1717.26
    methanol 2174.13
    isopropanol 1245.18
    water 5.82
    ethyl acetate 184.61
    n-propanol 1077.49
    acetone 559.49
    n-butanol 963.41
    acetonitrile 325.66
    DMF 489.12
    toluene 80.7
    isobutanol 692.68
    1,4-dioxane 836.73
    methyl acetate 200.9
    THF 1403.48
    2-butanone 298.3
    n-pentanol 613.53
    sec-butanol 774.97
    n-hexane 107.8
    ethylene glycol 341.82
    NMP 388.78
    cyclohexane 166.08
    DMSO 756.35
    n-butyl acetate 332.33
    n-octanol 322.82
    chloroform 613.11
    n-propyl acetate 187.46
    acetic acid 733.99
    dichloromethane 387.21
    cyclohexanone 533.3
    propylene glycol 500.92
    isopropyl acetate 131.5
    DMAc 244.74
    2-ethoxyethanol 510.24
    isopentanol 583.62
    n-heptane 142.3
    ethyl formate 203.52
    1,2-dichloroethane 213.23
    n-hexanol 850.08
    2-methoxyethanol 963.38
    isobutyl acetate 157.46
    tetrachloromethane 116.9
    n-pentyl acetate 184.11
    transcutol 935.54
    n-heptanol 327.26
    ethylbenzene 56.47
    MIBK 170.07
    2-propoxyethanol 759.06
    tert-butanol 963.35
    MTBE 382.05
    2-butoxyethanol 409.92
    propionic acid 409.28
    o-xylene 62.94
    formic acid 268.08
    diethyl ether 386.8
    m-xylene 68.52
    p-xylene 89.54
    chlorobenzene 126.9
    dimethyl carbonate 46.35
    n-octane 38.62
    formamide 199.86
    cyclopentanone 513.06
    2-pentanone 270.98
    anisole 136.78
    cyclopentyl methyl ether 356.85
    gamma-butyrolactone 473.35
    1-methoxy-2-propanol 571.13
    pyridine 333.59
    3-pentanone 148.36
    furfural 410.43
    n-dodecane 28.05
    diethylene glycol 554.89
    diisopropyl ether 106.43
    tert-amyl alcohol 565.94
    acetylacetone 201.02
    n-hexadecane 30.61
    acetophenone 129.09
    methyl propionate 130.57
    isopentyl acetate 272.51
    trichloroethylene 356.19
    n-nonanol 260.41
    cyclohexanol 590.85
    benzyl alcohol 175.99
    2-ethylhexanol 389.76
    isooctanol 233.09
    dipropyl ether 342.03
    1,2-dichlorobenzene 108.37
    ethyl lactate 119.73
    propylene carbonate 258.72
    n-methylformamide 300.74
    2-pentanol 485.67
    n-pentane 120.74
    1-propoxy-2-propanol 543.34
    1-methoxy-2-propyl acetate 211.52
    2-(2-methoxypropoxy) propanol 275.2
    mesitylene 52.28
    ε-caprolactone 357.82
    p-cymene 80.42
    epichlorohydrin 432.05
    1,1,1-trichloroethane 209.13
    2-aminoethanol 656.22
    morpholine-4-carbaldehyde 455.21
    sulfolane 487.14
    2,2,4-trimethylpentane 40.56
    2-methyltetrahydrofuran 704.62
    n-hexyl acetate 279.95
    isooctane 37.92
    2-(2-butoxyethoxy)ethanol 434.58
    sec-butyl acetate 117.8
    tert-butyl acetate 165.42
    decalin 44.23
    glycerin 514.08
    diglyme 597.1
    acrylic acid 303.42
    isopropyl myristate 119.53
    n-butyric acid 565.53
    acetyl acetate 113.86
    di(2-ethylhexyl) phthalate 124.43
    ethyl propionate 110.73
    nitromethane 457.84
    1,2-diethoxyethane 298.42
    benzonitrile 205.74
    trioctyl phosphate 112.42
    1-bromopropane 222.37
    gamma-valerolactone 605.28
    n-decanol 188.44
    triethyl phosphate 90.18
    4-methyl-2-pentanol 228.45
    propionitrile 278.73
    vinylene carbonate 219.96
    1,1,2-trichlorotrifluoroethane 363.13
    DMS 109.74
    cumene 53.71
    2-octanol 218.98
    2-hexanone 277.04
    octyl acetate 156.63
    limonene 153.21
    1,2-dimethoxyethane 688.63
    ethyl orthosilicate 99.89
    tributyl phosphate 118.51
    diacetone alcohol 260.94
    N,N-dimethylaniline 103.59
    acrylonitrile 237.22
    aniline 166.0
    1,3-propanediol 807.42
    bromobenzene 101.24
    dibromomethane 320.75
    1,1,2,2-tetrachloroethane 327.51
    2-methyl-cyclohexyl acetate 193.99
    tetrabutyl urea 152.15
    diisobutyl methanol 182.51
    2-phenylethanol 223.59
    styrene 69.1
    dioctyl adipate 162.32
    dimethyl sulfate 76.26
    ethyl butyrate 185.39
    methyl lactate 120.66
    butyl lactate 188.08
    diethyl carbonate 114.28
    propanediol butyl ether 426.36
    triethyl orthoformate 158.73
    p-tert-butyltoluene 80.88
    methyl 4-tert-butylbenzoate 168.7
    morpholine 990.49
    tert-butylamine 633.56
    n-dodecanol 141.77
    dimethoxymethane 288.63
    ethylene carbonate 199.75
    cyrene 227.56
    2-ethoxyethyl acetate 181.6
    2-ethylhexyl acetate 208.7
    1,2,4-trichlorobenzene 140.31
    4-methylpyridine 282.05
    dibutyl ether 233.44
    2,6-dimethyl-4-heptanol 182.51
    DEF 211.0
    dimethyl isosorbide 356.93
    tetrachloroethylene 239.41
    eugenol 199.07
    triacetin 193.77
    span 80 346.63
    1,4-butanediol 339.35
    1,1-dichloroethane 258.88
    2-methyl-1-pentanol 386.04
    methyl formate 192.84
    2-methyl-1-butanol 524.39
    n-decane 50.8
    butyronitrile 431.16
    3,7-dimethyl-1-octanol 252.29
    1-chlorooctane 139.83
    1-chlorotetradecane 56.94
    n-nonane 53.52
    undecane 35.51
    tert-butylcyclohexane 49.91
    cyclooctane 44.9
    cyclopentanol 675.11
    tetrahydropyran 914.27
    tert-amyl methyl ether 222.98
    2,5,8-trioxanonane 430.03
    1-hexene 255.82
    2-isopropoxyethanol 327.59
    2,2,2-trifluoroethanol 152.38
    methyl butyrate 181.41

    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