2-Heptanethiol

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  • Identifiers

    CAS number
    628-00-2

    Molecular formula
    C7H16S

    SMILES
    CCCCCC(C)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.37%
    Meaty 73.43%
    Roasted 60.6%
    Fatty 59.26%
    Savory 58.84%
    Tropical 55.05%
    Onion 54.01%
    Vegetable 50.92%
    Fruity 50.37%
    Alliaceous 44.12%

     

    Flavor
    Sulfurous 59.28%
    Onion 50.42%
    Meaty 47.3%
    Sulfury 45.36%
    Fishy 36.17%
    Garlic 34.18%
    Gassy 31.22%
    Burnt 30.68%
    Ammoniacal 29.89%
    Vegetable 29.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.68 (weak base)

    Molecular weight
    132.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    161°C

    Flash point

    • 38.08 ˚C est.

    Solubility expt.

    • Slightly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 2-heptanethiol
    • heptane-2-thiol
    • 628-00-2
    • (+-)-2-Heptanethiol
    • 2-Heptylthiol
    • Heptan-2-thiol
    • LD4W307RIH
    • 2-HEPTANETHIOL [FHFI]
    • FEMA NO. 4128
    • (+/-)-2-HEPTANETHIOL
    • DTXSID90978461
    • 2-HEPTANETHIOL, (+/-)-
    • UNII-LD4W307RIH
    • 2-heptanthiol
    • 2-heptane thiol
    • SCHEMBL276344
    • CHEBI:169377
    • DTXCID801405776
    • AKOS006291302
    • NS00120917
    • EN300-1288067
    • Q27282921
    • 613-083-9

  • Applications

    2-Heptanethiol (CAS 628-00-2) is commonly used as a mercaptan odorant for gas odorization and is also explored as a sulfur-containing building block for fragrance and flavor applications; it serves as an intermediate in organic synthesis for specialty chemicals and can participate in polymer and coatings chemistries as a thiol-functional reagent for thiol-ene crosslinking or chain-transfer processes; it may also be considered as a fragrance ingredient in cosmetics and personal care formulations, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 753.56
    methanol 352.22
    isopropanol 766.22
    water 0.04
    ethyl acetate 571.59
    n-propanol 701.77
    acetone 803.64
    n-butanol 946.85
    acetonitrile 345.2
    DMF 353.76
    toluene 470.86
    isobutanol 550.58
    1,4-dioxane 1365.15
    methyl acetate 374.63
    THF 3082.45
    2-butanone 721.18
    n-pentanol 633.19
    sec-butanol 787.87
    n-hexane 652.24
    ethylene glycol 52.12
    NMP 359.34
    cyclohexane 1055.54
    DMSO 609.92
    n-butyl acetate 1539.26
    n-octanol 543.13
    chloroform 1279.26
    n-propyl acetate 481.0
    acetic acid 285.3
    dichloromethane 952.35
    cyclohexanone 1159.77
    propylene glycol 137.5
    isopropyl acetate 424.12
    DMAc 246.22
    2-ethoxyethanol 383.14
    isopentanol 776.68
    n-heptane 1378.7
    ethyl formate 265.23
    1,2-dichloroethane 633.52
    n-hexanol 1683.39
    2-methoxyethanol 539.75
    isobutyl acetate 352.18
    tetrachloromethane 326.68
    n-pentyl acetate 500.64
    transcutol 1294.08
    n-heptanol 587.27
    ethylbenzene 237.39
    MIBK 456.59
    2-propoxyethanol 1075.2
    tert-butanol 1035.0
    MTBE 1025.36
    2-butoxyethanol 521.78
    propionic acid 265.03
    o-xylene 239.59
    formic acid 30.61
    diethyl ether 1255.27
    m-xylene 285.22
    p-xylene 296.97
    chlorobenzene 381.32
    dimethyl carbonate 72.09
    n-octane 261.37
    formamide 44.61
    cyclopentanone 1051.39
    2-pentanone 770.12
    anisole 307.63
    cyclopentyl methyl ether 1142.12
    gamma-butyrolactone 663.7
    1-methoxy-2-propanol 545.68
    pyridine 829.28
    3-pentanone 437.1
    furfural 433.26
    n-dodecane 114.24
    diethylene glycol 351.24
    diisopropyl ether 434.57
    tert-amyl alcohol 741.26
    acetylacetone 448.42
    n-hexadecane 132.75
    acetophenone 230.53
    methyl propionate 296.87
    isopentyl acetate 1007.86
    trichloroethylene 794.24
    n-nonanol 452.52
    cyclohexanol 883.1
    benzyl alcohol 213.81
    2-ethylhexanol 1154.74
    isooctanol 423.92
    dipropyl ether 1887.08
    1,2-dichlorobenzene 270.26
    ethyl lactate 128.38
    propylene carbonate 388.2
    n-methylformamide 137.37
    2-pentanol 711.87
    n-pentane 597.54
    1-propoxy-2-propanol 1153.31
    1-methoxy-2-propyl acetate 625.16
    2-(2-methoxypropoxy) propanol 362.69
    mesitylene 203.69
    ε-caprolactone 764.4
    p-cymene 328.15
    epichlorohydrin 825.31
    1,1,1-trichloroethane 725.48
    2-aminoethanol 149.44
    morpholine-4-carbaldehyde 450.92
    sulfolane 608.72
    2,2,4-trimethylpentane 155.97
    2-methyltetrahydrofuran 2069.11
    n-hexyl acetate 625.32
    isooctane 147.83
    2-(2-butoxyethoxy)ethanol 551.87
    sec-butyl acetate 321.29
    tert-butyl acetate 480.92
    decalin 215.3
    glycerin 128.51
    diglyme 958.61
    acrylic acid 142.11
    isopropyl myristate 286.34
    n-butyric acid 634.97
    acetyl acetate 268.59
    di(2-ethylhexyl) phthalate 187.46
    ethyl propionate 301.68
    nitromethane 297.51
    1,2-diethoxyethane 1041.99
    benzonitrile 334.22
    trioctyl phosphate 182.44
    1-bromopropane 1033.97
    gamma-valerolactone 856.78
    n-decanol 314.32
    triethyl phosphate 223.9
    4-methyl-2-pentanol 378.79
    propionitrile 427.78
    vinylene carbonate 256.91
    1,1,2-trichlorotrifluoroethane 359.63
    DMS 204.13
    cumene 155.42
    2-octanol 399.49
    2-hexanone 671.67
    octyl acetate 326.31
    limonene 731.53
    1,2-dimethoxyethane 944.03
    ethyl orthosilicate 256.66
    tributyl phosphate 216.8
    diacetone alcohol 423.65
    N,N-dimethylaniline 194.63
    acrylonitrile 276.76
    aniline 343.62
    1,3-propanediol 294.1
    bromobenzene 440.43
    dibromomethane 1001.64
    1,1,2,2-tetrachloroethane 721.79
    2-methyl-cyclohexyl acetate 488.9
    tetrabutyl urea 266.77
    diisobutyl methanol 544.56
    2-phenylethanol 412.27
    styrene 280.08
    dioctyl adipate 331.59
    dimethyl sulfate 91.02
    ethyl butyrate 801.72
    methyl lactate 106.29
    butyl lactate 287.36
    diethyl carbonate 352.38
    propanediol butyl ether 374.07
    triethyl orthoformate 564.67
    p-tert-butyltoluene 323.4
    methyl 4-tert-butylbenzoate 252.39
    morpholine 1543.51
    tert-butylamine 895.41
    n-dodecanol 240.3
    dimethoxymethane 414.34
    ethylene carbonate 279.93
    cyrene 224.69
    2-ethoxyethyl acetate 413.75
    2-ethylhexyl acetate 893.74
    1,2,4-trichlorobenzene 301.69
    4-methylpyridine 722.59
    dibutyl ether 1004.61
    2,6-dimethyl-4-heptanol 544.56
    DEF 479.96
    dimethyl isosorbide 562.95
    tetrachloroethylene 470.48
    eugenol 232.03
    triacetin 314.63
    span 80 469.94
    1,4-butanediol 113.92
    1,1-dichloroethane 799.73
    2-methyl-1-pentanol 500.44
    methyl formate 100.71
    2-methyl-1-butanol 644.52
    n-decane 244.71
    butyronitrile 819.53
    3,7-dimethyl-1-octanol 490.07
    1-chlorooctane 458.6
    1-chlorotetradecane 162.0
    n-nonane 290.42
    undecane 157.15
    tert-butylcyclohexane 190.19
    cyclooctane 342.74
    cyclopentanol 804.38
    tetrahydropyran 2509.56
    tert-amyl methyl ether 642.14
    2,5,8-trioxanonane 599.73
    1-hexene 1130.53
    2-isopropoxyethanol 333.33
    2,2,2-trifluoroethanol 47.01
    methyl butyrate 447.46

    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