4,4-Dimethyl thiacyclobutan-2-one

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C5H8OS

    SMILES
    CC1(CC(=O)S1)C

    Retention indicies (RI)

    • Carbowax: 1346.0

  • Odor profile

    Sulfurous 65.77%
    Tropical 54.33%
    Herbal 50.52%
    Fruity 48.24%
    Meaty 44.7%
    Green 44.57%
    Mint 37.08%
    Black currant 36.22%
    Roasted 35.18%
    Spicy 32.42%

    Scent© AI

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.46 (neutral)

    Molecular weight
    116.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    165°C

    Flash point est.
    72.19 ˚C

  • Synonyms

    • BHMHGGHJMPCCSZ-UHFFFAOYSA-N
    • 4,4-Dimethyl thiacyclobutan-2-one

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 197.14
    methanol 228.7
    isopropanol 161.65
    water 22.94
    ethyl acetate 204.56
    n-propanol 159.95
    acetone 238.3
    n-butanol 140.52
    acetonitrile 190.7
    DMF 278.78
    toluene 64.24
    isobutanol 112.24
    1,4-dioxane 262.12
    methyl acetate 212.69
    THF 350.91
    2-butanone 202.57
    n-pentanol 87.49
    sec-butanol 151.99
    n-hexane 21.25
    ethylene glycol 143.24
    NMP 355.88
    cyclohexane 28.19
    DMSO 196.85
    n-butyl acetate 176.83
    n-octanol 161.71
    chloroform 449.89
    n-propyl acetate 133.57
    acetic acid 476.64
    dichloromethane 245.57
    cyclohexanone 234.95
    propylene glycol 215.2
    isopropyl acetate 143.75
    DMAc 246.38
    2-ethoxyethanol 181.83
    isopentanol 102.76
    n-heptane 31.25
    ethyl formate 145.74
    1,2-dichloroethane 144.92
    n-hexanol 207.28
    2-methoxyethanol 327.66
    isobutyl acetate 93.73
    tetrachloromethane 73.21
    n-pentyl acetate 118.7
    transcutol 586.86
    n-heptanol 124.22
    ethylbenzene 54.35
    MIBK 123.66
    2-propoxyethanol 367.7
    tert-butanol 200.8
    MTBE 125.12
    2-butoxyethanol 214.25
    propionic acid 265.25
    o-xylene 66.11
    formic acid 219.64
    diethyl ether 125.82
    m-xylene 71.88
    p-xylene 70.42
    chlorobenzene 126.59
    dimethyl carbonate 121.34
    n-octane 15.85
    formamide 197.51
    cyclopentanone 299.2
    2-pentanone 175.97
    anisole 149.0
    cyclopentyl methyl ether 180.03
    gamma-butyrolactone 363.01
    1-methoxy-2-propanol 324.25
    pyridine 168.87
    3-pentanone 139.34
    furfural 364.29
    n-dodecane 17.26
    diethylene glycol 321.06
    diisopropyl ether 59.42
    tert-amyl alcohol 172.96
    acetylacetone 240.57
    n-hexadecane 18.37
    acetophenone 149.71
    methyl propionate 189.9
    isopentyl acetate 151.64
    trichloroethylene 348.69
    n-nonanol 141.39
    cyclohexanol 143.42
    benzyl alcohol 119.13
    2-ethylhexanol 124.86
    isooctanol 97.59
    dipropyl ether 119.56
    1,2-dichlorobenzene 143.69
    ethyl lactate 139.09
    propylene carbonate 278.66
    n-methylformamide 214.55
    2-pentanol 124.64
    n-pentane 22.32
    1-propoxy-2-propanol 287.64
    1-methoxy-2-propyl acetate 232.74
    2-(2-methoxypropoxy) propanol 259.78
    mesitylene 53.3
    ε-caprolactone 263.32
    p-cymene 67.27
    epichlorohydrin 300.61
    1,1,1-trichloroethane 216.49
    2-aminoethanol 206.31
    morpholine-4-carbaldehyde 350.43
    sulfolane 387.01
    2,2,4-trimethylpentane 18.91
    2-methyltetrahydrofuran 241.69
    n-hexyl acetate 225.79
    isooctane 17.05
    2-(2-butoxyethoxy)ethanol 307.71
    sec-butyl acetate 108.6
    tert-butyl acetate 181.11
    decalin 21.98
    glycerin 290.59
    diglyme 376.53
    acrylic acid 289.37
    isopropyl myristate 102.94
    n-butyric acid 271.23
    acetyl acetate 181.69
    di(2-ethylhexyl) phthalate 106.37
    ethyl propionate 145.6
    nitromethane 432.73
    1,2-diethoxyethane 140.69
    benzonitrile 144.86
    trioctyl phosphate 86.81
    1-bromopropane 95.8
    gamma-valerolactone 393.32
    n-decanol 112.28
    triethyl phosphate 93.18
    4-methyl-2-pentanol 86.84
    propionitrile 142.25
    vinylene carbonate 252.21
    1,1,2-trichlorotrifluoroethane 387.2
    DMS 184.59
    cumene 50.59
    2-octanol 96.9
    2-hexanone 124.37
    octyl acetate 140.74
    limonene 94.24
    1,2-dimethoxyethane 211.73
    ethyl orthosilicate 85.33
    tributyl phosphate 99.52
    diacetone alcohol 262.1
    N,N-dimethylaniline 109.94
    acrylonitrile 188.29
    aniline 124.92
    1,3-propanediol 199.45
    bromobenzene 109.48
    dibromomethane 171.19
    1,1,2,2-tetrachloroethane 307.05
    2-methyl-cyclohexyl acetate 146.88
    tetrabutyl urea 119.1
    diisobutyl methanol 84.06
    2-phenylethanol 183.4
    styrene 59.01
    dioctyl adipate 139.61
    dimethyl sulfate 167.23
    ethyl butyrate 138.38
    methyl lactate 201.81
    butyl lactate 157.6
    diethyl carbonate 112.24
    propanediol butyl ether 281.53
    triethyl orthoformate 114.43
    p-tert-butyltoluene 74.08
    methyl 4-tert-butylbenzoate 208.81
    morpholine 274.68
    tert-butylamine 126.96
    n-dodecanol 88.96
    dimethoxymethane 209.36
    ethylene carbonate 183.21
    cyrene 218.46
    2-ethoxyethyl acetate 161.74
    2-ethylhexyl acetate 125.31
    1,2,4-trichlorobenzene 191.54
    4-methylpyridine 162.63
    dibutyl ether 97.23
    2,6-dimethyl-4-heptanol 84.06
    DEF 174.85
    dimethyl isosorbide 334.9
    tetrachloroethylene 185.25
    eugenol 218.57
    triacetin 237.12
    span 80 264.24
    1,4-butanediol 92.74
    1,1-dichloroethane 210.03
    2-methyl-1-pentanol 74.64
    methyl formate 180.02
    2-methyl-1-butanol 104.71
    n-decane 26.45
    butyronitrile 121.79
    3,7-dimethyl-1-octanol 145.81
    1-chlorooctane 84.97
    1-chlorotetradecane 41.06
    n-nonane 24.9
    undecane 20.96
    tert-butylcyclohexane 24.95
    cyclooctane 15.23
    cyclopentanol 188.35
    tetrahydropyran 186.78
    tert-amyl methyl ether 122.17
    2,5,8-trioxanonane 302.11
    1-hexene 54.45
    2-isopropoxyethanol 141.46
    2,2,2-trifluoroethanol 247.31
    methyl butyrate 155.25

    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

Botanical

Name CAS Botanical Proportion
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.02%