Tetrahydrothiopyran-4-one

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  • Identifiers

    CAS number
    1072-72-6

    Molecular formula
    C5H8OS

    SMILES
    C1CSCCC1=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 58.77%
    Meaty 47.87%
    Roasted 45.23%
    Onion 42.28%
    Alliaceous 41.16%
    Burnt 40.21%
    Garlic 39.5%
    Green 37.92%
    Vegetable 36.28%
    Nutty 34.74%

     

    Flavor
    Green 46.39%
    Garlic 40.69%
    Vegetable 39.59%
    Onion 32.26%
    Sulfur 30.95%
    Sulfurous 30.59%
    Roasted 29.2%
    Buttery 28.6%
    Meaty 28.33%
    Clam 27.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    6.66 (neutral)

    Molecular weight
    116.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    210°C

    Flash point

    • 74.45 ˚C est.

  • Synonyms

    • Tetrahydrothiopyran-4-one
    • Tetrahydro-4H-thiopyran-4-one
    • Penthianone
    • 4-Thiacyclohexanone
    • 4H-Thiopyran-4-one, tetrahydro-
    • dihydro-2H-thiopyran-4(3H)-one
    • Tetrahydrothiopyranone
    • UNII-667X5M356L
    • 4-tetrahydrothiopyranone
    • Tetrahydrothia-4-pyranone
    • EINECS 214-015-7
    • NSC-41599
    • 667X5M356L
    • 4h-tetrahydrothiopyran-4-one
    • Tetrahydro-4H-thiapyran-4-one
    • 4-THIACYCLOHEXAN-1-ONE
    • TETRAHYDROTHIAPYRAN-4-ONE
    • DTXSID40147948
    • RefChem:188717
    • DTXCID6070439
    • 4H-Thiopyran-4-one, tetrahydro-(8CI)
    • 4H-Thiopyran-4-one, tetrahydro-(8CI)(9CI)
    • InChI=1/C5H8OS/c6-5-1-3-7-4-2-5/h1-4H
    • OVRJVKCZJCNSOW-UHFFFAOYSA-N
    • 1072-72-6
    • thian-4-one
    • 4-Oxothiane
    • 1-Thiacyclohexan-4-one
    • Tetrahydro-4-thiopyrone
    • 4-Oxotetrahydrothiopyran
    • Tetrahydro-1-thio-4-pyrone
    • 4-THIANONE
    • MFCD00006660
    • Tetrahydro-1,4-thiapyrone
    • Tetrahydro-thiopyran-4-one
    • 2,3,5,6-Tetrahydro-4-thiopyranone
    • TETRAHYDRO-2H-THIOPYRAN-4-ONE
    • Tetrahydro-1-thio-.gamma.-pyrone
    • NSC 41599
    • Tetrahydro-?4H-?thiopyran-?4-?one
    • Tetrahydro-1-thio-gamma-pyrone
    • tetrahydrothiopyran4-one
    • Tetrahydrothiopyran-4one
    • terahydrothiopyran-4-one
    • SCHEMBL103558
    • SCHEMBL16797718
    • SCHEMBL16797719
    • tetrahydro-(4H)-thiopyran-4-one
    • 2,5,6-Tetrahydro-4-thiopyranone
    • HMS1788F19
    • ALBB-006274
    • BB_SC-06397
    • dihydro-2H-thiopyran-4 (3H)-one
    • NSC41599
    • SBB048121
    • STK503799
    • AKOS000321369
    • Tetrahydro-4H-thiopyran-4-one, 99%
    • AC-1822
    • CS-W002007
    • HY-W002007
    • PB25896
    • PS-4496
    • SY007101
    • DB-015053
    • NS00021490
    • O0112
    • ST50946661
    • EN300-10900
    • 072T726
    • F069034
    • Q27263968
    • F0001-2573
    • Tetrahydro-4H-thiopyran-4-one, purum, >=99.0% (GC)
    • 1072-72-6

  • Applications

    Tetrahydrothiopyran-4-one may serve as an organic synthesis intermediate for sulfur-containing heterocycles and related pharmacophores; it may be used as a precursor in fragrance and odorant synthesis; it can function as a building block in cosmetics and personal-care product development; it is often evaluated as a scaffold or intermediate in pharmaceutical manufacturing; and in industrial manufacturing, it provides a versatile chemical building block for specialty materials, subject to formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 147.28
    methanol 236.12
    isopropanol 82.77
    water 6.55
    ethyl acetate 137.9
    n-propanol 92.95
    acetone 276.43
    n-butanol 73.73
    acetonitrile 281.5
    DMF 331.87
    toluene 50.12
    isobutanol 54.43
    1,4-dioxane 218.87
    methyl acetate 195.1
    THF 269.99
    2-butanone 182.92
    n-pentanol 57.99
    sec-butanol 62.89
    n-hexane 5.3
    ethylene glycol 54.01
    NMP 311.51
    cyclohexane 7.31
    DMSO 347.98
    n-butyl acetate 82.67
    n-octanol 49.13
    chloroform 733.06
    n-propyl acetate 84.38
    acetic acid 393.22
    dichloromethane 501.28
    cyclohexanone 218.45
    propylene glycol 61.87
    isopropyl acetate 65.79
    DMAc 246.1
    2-ethoxyethanol 137.27
    isopentanol 55.0
    n-heptane 6.98
    ethyl formate 138.62
    1,2-dichloroethane 201.48
    n-hexanol 55.63
    2-methoxyethanol 234.49
    isobutyl acetate 47.68
    tetrachloromethane 82.6
    n-pentyl acetate 87.75
    transcutol 591.12
    n-heptanol 49.12
    ethylbenzene 27.67
    MIBK 55.87
    2-propoxyethanol 130.14
    tert-butanol 78.82
    MTBE 42.33
    2-butoxyethanol 121.25
    propionic acid 203.08
    o-xylene 36.77
    formic acid 191.32
    diethyl ether 59.36
    m-xylene 35.22
    p-xylene 45.55
    chlorobenzene 142.36
    dimethyl carbonate 52.1
    n-octane 3.85
    formamide 323.86
    cyclopentanone 338.56
    2-pentanone 101.8
    anisole 87.59
    cyclopentyl methyl ether 78.75
    gamma-butyrolactone 440.76
    1-methoxy-2-propanol 146.79
    pyridine 349.33
    3-pentanone 76.57
    furfural 514.41
    n-dodecane 3.84
    diethylene glycol 117.11
    diisopropyl ether 15.89
    tert-amyl alcohol 62.59
    acetylacetone 162.55
    n-hexadecane 4.3
    acetophenone 114.0
    methyl propionate 109.29
    isopentyl acetate 65.94
    trichloroethylene 590.21
    n-nonanol 43.54
    cyclohexanol 55.63
    benzyl alcohol 96.55
    2-ethylhexanol 37.5
    isooctanol 40.26
    dipropyl ether 39.61
    1,2-dichlorobenzene 143.56
    ethyl lactate 50.68
    propylene carbonate 205.77
    n-methylformamide 267.24
    2-pentanol 41.97
    n-pentane 4.72
    1-propoxy-2-propanol 99.24
    1-methoxy-2-propyl acetate 84.33
    2-(2-methoxypropoxy) propanol 106.51
    mesitylene 21.73
    ε-caprolactone 209.02
    p-cymene 26.23
    epichlorohydrin 331.58
    1,1,1-trichloroethane 217.02
    2-aminoethanol 94.39
    morpholine-4-carbaldehyde 327.79
    sulfolane 366.61
    2,2,4-trimethylpentane 3.53
    2-methyltetrahydrofuran 151.99
    n-hexyl acetate 102.74
    isooctane 2.81
    2-(2-butoxyethoxy)ethanol 161.75
    sec-butyl acetate 46.71
    tert-butyl acetate 62.37
    decalin 6.47
    glycerin 107.5
    diglyme 301.25
    acrylic acid 240.42
    isopropyl myristate 34.78
    n-butyric acid 202.65
    acetyl acetate 108.17
    di(2-ethylhexyl) phthalate 46.06
    ethyl propionate 61.59
    nitromethane 665.28
    1,2-diethoxyethane 130.82
    benzonitrile 190.21
    trioctyl phosphate 29.07
    1-bromopropane 75.4
    gamma-valerolactone 420.88
    n-decanol 30.1
    triethyl phosphate 34.99
    4-methyl-2-pentanol 26.27
    propionitrile 140.48
    vinylene carbonate 227.24
    1,1,2-trichlorotrifluoroethane 319.69
    DMS 87.76
    cumene 22.03
    2-octanol 34.19
    2-hexanone 86.18
    octyl acetate 48.39
    limonene 33.77
    1,2-dimethoxyethane 180.64
    ethyl orthosilicate 33.02
    tributyl phosphate 37.72
    diacetone alcohol 89.83
    N,N-dimethylaniline 55.67
    acrylonitrile 264.59
    aniline 104.24
    1,3-propanediol 114.66
    bromobenzene 132.1
    dibromomethane 274.27
    1,1,2,2-tetrachloroethane 395.49
    2-methyl-cyclohexyl acetate 55.31
    tetrabutyl urea 48.09
    diisobutyl methanol 23.65
    2-phenylethanol 81.77
    styrene 43.82
    dioctyl adipate 62.82
    dimethyl sulfate 93.42
    ethyl butyrate 64.34
    methyl lactate 72.0
    butyl lactate 80.06
    diethyl carbonate 46.12
    propanediol butyl ether 127.07
    triethyl orthoformate 48.0
    p-tert-butyltoluene 23.18
    methyl 4-tert-butylbenzoate 91.41
    morpholine 222.91
    tert-butylamine 40.43
    n-dodecanol 21.89
    dimethoxymethane 117.61
    ethylene carbonate 150.08
    cyrene 104.85
    2-ethoxyethyl acetate 138.79
    2-ethylhexyl acetate 53.32
    1,2,4-trichlorobenzene 170.69
    4-methylpyridine 230.68
    dibutyl ether 53.75
    2,6-dimethyl-4-heptanol 23.65
    DEF 123.3
    dimethyl isosorbide 158.49
    tetrachloroethylene 304.89
    eugenol 102.27
    triacetin 134.85
    span 80 102.27
    1,4-butanediol 50.39
    1,1-dichloroethane 211.11
    2-methyl-1-pentanol 48.06
    methyl formate 184.56
    2-methyl-1-butanol 49.57
    n-decane 6.34
    butyronitrile 123.37
    3,7-dimethyl-1-octanol 44.16
    1-chlorooctane 29.39
    1-chlorotetradecane 11.39
    n-nonane 5.86
    undecane 4.74
    tert-butylcyclohexane 6.39
    cyclooctane 3.21
    cyclopentanol 88.76
    tetrahydropyran 121.86
    tert-amyl methyl ether 33.82
    2,5,8-trioxanonane 203.03
    1-hexene 22.02
    2-isopropoxyethanol 85.98
    2,2,2-trifluoroethanol 170.18
    methyl butyrate 95.41

    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