3-Sulfolene

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  • Identifiers

    CAS number
    77-79-2

    Molecular formula
    C4H6O2S

    SMILES
    C1C=CCS1(=O)=O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Odorless 50.63%
    Roasted 33.44%
    Burnt 30.07%
    Pungent 27.68%
    Sulfurous 27.44%
    Nutty 24.3%
    Garlic 23.23%
    Cooked 22.84%
    Alliaceous 21.0%
    Onion 20.47%

    Scent© AI

  • Properties

    XLogP3-AA
    -0.2

    Molecular weight
    118.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 147 to 149 °F (NTP, 1992)
    • 64-65.5 °C

    Boiling point

    • Decomposes (NTP, 1992)
    • Decomposes

    Flash point est.
    134.01 ˚C

    Flash point expt.

    • 235 °F (NTP, 1992)
    • 113 °C

    Solubility expt.

    • 50 to 100 mg/mL at 61 °F (NTP, 1992)
    • SOL IN WATER, ORGANIC SOLVENTS
    • PARTIALLY SOL IN ACETONE & TOLUENE

  • Synonyms

    • 3-Sulfolene
    • 77-79-2
    • 2,5-DIHYDROTHIOPHENE 1,1-DIOXIDE
    • Butadiene sulfone
    • Sulfolene
    • beta-Sulfolene
    • Thiophene, 2,5-dihydro-, 1,1-dioxide
    • 2,5-Dihydrothiophene sulfone
    • 2,5-Dihydrothiophene dioxide
    • sulpholene
    • 2,5-dihydrothiophene-1,1-dioxide
    • .beta.-Sulfolene
    • NCI-C04557
    • CCRIS 569
    • HSDB 2903
    • EINECS 201-059-7
    • 1-Thia-3-cyclopentene 1,1-dioxide
    • NSC 48532
    • UNII-Z6003L44MN
    • BRN 0107004
    • DTXSID6021294
    • AI3-23457
    • 2,5-dihydrothiophene s,s-dioxide
    • Butadiene-2,2,5,5-D4 sulfone
    • NSC-48532
    • NSC-56373
    • 3-SULFOLENE [MI]
    • 2,5-dihydro-1??-thiophene-1,1-dione
    • DTXCID801294
    • 2,5-dihydrothiophen-1,1-dioxide
    • Z6003L44MN
    • Thiophene, dihydro-, 1,1-dioxide
    • 5-17-01-00177 (Beilstein Handbook Reference)
    • WLN: T5SW CUTJ
    • Thiophene,5-dihydro-, 1,1-dioxide
    • CAS-77-79-2
    • Sulfol-3-ene
    • betaSulfolene
    • MFCD00005481
    • 2,5-Dihydro-1-thiophene-1,1-dione
    • Boc-Ile-OH.5H2O
    • 2,5-dihydro-1lambda6-thiophene-1,1-dione
    • Butadiene sulfone, 98%
    • 2,5Dihydrothiophene dioxide
    • 2,5Dihydrothiophene sulfone
    • SCHEMBL93157
    • 1Thia3cyclopentene 1,1dioxide
    • 2,5Dihydrothiophene 1,1dioxide
    • CHEMBL3182104
    • CHEBI:194619
    • NSC48532
    • NSC56373
    • Tox21_201532
    • Tox21_302817
    • 2,5-Dihydro-thiophene 1,1-dioxide
    • 2,5-Dihydrothiophene, 1,1-dioxide
    • NSC119477
    • STK331115
    • Thiophene, 2,5dihydro, 1,1dioxide
    • AKOS000119153
    • FS61272
    • NSC-119477
    • NCGC00249061-01
    • NCGC00256473-01
    • NCGC00259082-01
    • AS-60909
    • DB-045441
    • DB-056257
    • D0557
    • NS00022788
    • EN300-18108
    • THIOPHENE, 2-5-DIHYDRO-1.1-DIOXIDE
    • F74854
    • Q601018
    • Z57161872
    • F1294-0012

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 65.71
    methanol 149.63
    isopropanol 36.58
    water 37.26
    ethyl acetate 43.89
    n-propanol 39.15
    acetone 127.35
    n-butanol 30.98
    acetonitrile 125.16
    DMF 260.28
    toluene 13.02
    isobutanol 26.45
    1,4-dioxane 92.28
    methyl acetate 79.45
    THF 83.09
    2-butanone 80.15
    n-pentanol 27.12
    sec-butanol 33.35
    n-hexane 5.32
    ethylene glycol 69.73
    NMP 225.63
    cyclohexane 7.25
    DMSO 195.23
    n-butyl acetate 35.06
    n-octanol 36.19
    chloroform 82.06
    n-propyl acetate 42.05
    acetic acid 104.58
    dichloromethane 75.46
    cyclohexanone 89.91
    propylene glycol 51.61
    isopropyl acetate 29.71
    DMAc 228.08
    2-ethoxyethanol 88.78
    isopentanol 25.91
    n-heptane 6.92
    ethyl formate 51.86
    1,2-dichloroethane 48.5
    n-hexanol 31.36
    2-methoxyethanol 135.81
    isobutyl acetate 26.1
    tetrachloromethane 11.79
    n-pentyl acetate 29.24
    transcutol 255.04
    n-heptanol 23.9
    ethylbenzene 14.13
    MIBK 34.11
    2-propoxyethanol 79.94
    tert-butanol 36.92
    MTBE 30.34
    2-butoxyethanol 54.6
    propionic acid 63.37
    o-xylene 18.31
    formic acid 122.78
    diethyl ether 35.12
    m-xylene 13.98
    p-xylene 20.68
    chlorobenzene 28.74
    dimethyl carbonate 42.26
    n-octane 3.77
    formamide 184.74
    cyclopentanone 116.02
    2-pentanone 50.04
    anisole 50.17
    cyclopentyl methyl ether 40.0
    gamma-butyrolactone 129.69
    1-methoxy-2-propanol 88.37
    pyridine 65.31
    3-pentanone 52.18
    furfural 163.13
    n-dodecane 4.27
    diethylene glycol 105.29
    diisopropyl ether 13.76
    tert-amyl alcohol 36.41
    acetylacetone 84.98
    n-hexadecane 4.58
    acetophenone 69.24
    methyl propionate 50.29
    isopentyl acetate 30.61
    trichloroethylene 92.79
    n-nonanol 31.73
    cyclohexanol 32.37
    benzyl alcohol 44.04
    2-ethylhexanol 23.54
    isooctanol 19.72
    dipropyl ether 27.63
    1,2-dichlorobenzene 37.38
    ethyl lactate 40.85
    propylene carbonate 72.64
    n-methylformamide 127.16
    2-pentanol 23.77
    n-pentane 4.96
    1-propoxy-2-propanol 57.98
    1-methoxy-2-propyl acetate 48.71
    2-(2-methoxypropoxy) propanol 79.78
    mesitylene 12.36
    ε-caprolactone 72.14
    p-cymene 16.71
    epichlorohydrin 90.35
    1,1,1-trichloroethane 33.74
    2-aminoethanol 69.94
    morpholine-4-carbaldehyde 212.15
    sulfolane 154.39
    2,2,4-trimethylpentane 3.67
    2-methyltetrahydrofuran 53.81
    n-hexyl acetate 46.73
    isooctane 2.75
    2-(2-butoxyethoxy)ethanol 95.74
    sec-butyl acetate 27.86
    tert-butyl acetate 34.06
    decalin 5.79
    glycerin 100.88
    diglyme 164.74
    acrylic acid 83.89
    isopropyl myristate 24.02
    n-butyric acid 46.59
    acetyl acetate 43.29
    di(2-ethylhexyl) phthalate 28.52
    ethyl propionate 39.1
    nitromethane 225.73
    1,2-diethoxyethane 58.16
    benzonitrile 57.8
    trioctyl phosphate 20.92
    1-bromopropane 21.87
    gamma-valerolactone 159.39
    n-decanol 25.31
    triethyl phosphate 26.8
    4-methyl-2-pentanol 17.86
    propionitrile 55.1
    vinylene carbonate 76.88
    1,1,2-trichlorotrifluoroethane 111.36
    DMS 51.65
    cumene 14.01
    2-octanol 19.82
    2-hexanone 47.32
    octyl acetate 30.75
    limonene 22.33
    1,2-dimethoxyethane 136.5
    ethyl orthosilicate 24.33
    tributyl phosphate 25.55
    diacetone alcohol 57.22
    N,N-dimethylaniline 44.21
    acrylonitrile 88.81
    aniline 32.04
    1,3-propanediol 59.38
    bromobenzene 22.39
    dibromomethane 46.09
    1,1,2,2-tetrachloroethane 75.23
    2-methyl-cyclohexyl acetate 38.27
    tetrabutyl urea 40.46
    diisobutyl methanol 17.21
    2-phenylethanol 42.72
    styrene 16.92
    dioctyl adipate 38.76
    dimethyl sulfate 77.84
    ethyl butyrate 36.6
    methyl lactate 60.59
    butyl lactate 38.23
    diethyl carbonate 29.69
    propanediol butyl ether 81.59
    triethyl orthoformate 31.22
    p-tert-butyltoluene 15.61
    methyl 4-tert-butylbenzoate 55.49
    morpholine 87.13
    tert-butylamine 25.1
    n-dodecanol 20.51
    dimethoxymethane 96.6
    ethylene carbonate 52.56
    cyrene 82.55
    2-ethoxyethyl acetate 46.99
    2-ethylhexyl acetate 26.21
    1,2,4-trichlorobenzene 48.28
    4-methylpyridine 56.61
    dibutyl ether 28.42
    2,6-dimethyl-4-heptanol 17.21
    DEF 78.13
    dimethyl isosorbide 99.36
    tetrachloroethylene 50.55
    eugenol 63.92
    triacetin 73.23
    span 80 61.79
    1,4-butanediol 36.34
    1,1-dichloroethane 38.01
    2-methyl-1-pentanol 25.29
    methyl formate 108.74
    2-methyl-1-butanol 25.74
    n-decane 6.11
    butyronitrile 38.77
    3,7-dimethyl-1-octanol 29.73
    1-chlorooctane 17.84
    1-chlorotetradecane 9.71
    n-nonane 5.66
    undecane 4.97
    tert-butylcyclohexane 4.89
    cyclooctane 3.56
    cyclopentanol 38.47
    tetrahydropyran 45.17
    tert-amyl methyl ether 29.5
    2,5,8-trioxanonane 120.92
    1-hexene 12.53
    2-isopropoxyethanol 56.85
    2,2,2-trifluoroethanol 79.18
    methyl butyrate 50.31

    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