6-Hydroxy-1,3-benzoxathiol-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    4991-65-5

    Molecular formula
    C7H4O3S

    SMILES
    C1=CC2=C(C=C1O)OC(=O)S2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 44.03%
    Burnt 40.85%
    Nutty 31.19%
    Meaty 31.15%
    Phenolic 31.04%
    Roasted 28.39%
    Caramellic 26.35%
    Sulfurous 25.52%
    Savory 23.76%
    Creamy 21.63%

     

    Flavor
    Bitter 62.06%
    Nutty 30.3%
    Almond 23.53%
    Creamy 22.49%
    Tonka 22.11%
    Mild 21.83%
    Musty 21.8%
    Bread 21.53%
    Bread crust 21.33%
    Roasted peanuts 21.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.85 (neutral)

    Molecular weight
    168.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    331°C

    Flash point

    • 157.4 ˚C est.

  • Synonyms

    • Tioxolone
    • 4991-65-5
    • 6-Hydroxy-1,3-benzoxathiol-2-one
    • Thioxolone
    • Tioxolona
    • Tioxolonum
    • 1,3-Benzoxathiol-2-one, 6-hydroxy-
    • 6-Hydro-2-oxo-1,3-benzoxathiole
    • DTXSID5045885
    • S0FAJ1R9CD
    • NSC-758240
    • 6-hydroxy-1,3(2H)-benzoxathiol-2-one
    • DTXCID3025885
    • CHEBI:568021
    • Thyioxolone
    • RefChem:898220
    • D10AB03
    • 225-653-0
    • 6-hydroxybenzo[d][1,3]oxathiol-2-one
    • Camyna
    • Tioxolon
    • Thioxalone
    • 6-hydroxy-2H-1,3-benzoxathiol-2-one
    • MFCD00005859
    • CHEMBL442687
    • 6-oxidanyl-1,3-benzoxathiol-2-one
    • NCGC00095003-01
    • Acnosan
    • Tioxolonum [INN-Latin]
    • Tioxolona [INN-Spanish]
    • 6-hydroxybenzo[d]1,3-oxathiolen-2-one
    • SMR000718631
    • EINECS 225-653-0
    • UNII-S0FAJ1R9CD
    • Tioxolone [INN:BAN:DCF]
    • Thixolone
    • Juvacneine;
    • Thioxolone;
    • Gelacnine;
    • Thidoxol;
    • Camyna;
    • Stepin;
    • Psoil (Salt/Mix)
    • Tioxolone (Standard)
    • Spectrum_001358
    • Tioxolone (INN/BAN)
    • SpecPlus_000901
    • TIOXOLONE [INN]
    • TIOXOLONE [MI]
    • Spectrum2_000450
    • Spectrum3_001025
    • Spectrum4_001156
    • Spectrum5_001539
    • TIOXOLONE [MART.]
    • TIOXOLONE [WHO-DD]
    • SCHEMBL36433
    • 6-Hydroxy-2-oxobenzoxathiole
    • BSPBio_002809
    • KBioGR_001731
    • KBioSS_001838
    • cid_72139
    • MLS000766887
    • MLS002207047
    • MLS006011819
    • DivK1c_006997
    • SPECTRUM1503094
    • SPBio_000500
    • orb1310537
    • SCHEMBL5541064
    • SCHEMBL29427713
    • HY-B0483R
    • KBio1_001941
    • KBio2_001838
    • KBio2_004406
    • KBio2_006974
    • KBio3_002029
    • SLYPOVJCSQHITR-UHFFFAOYSA-
    • GLXC-01598
    • HMS1922E09
    • HMS2233I16
    • HMS3656G22
    • HMS3753C17
    • HMS5081N09
    • Pharmakon1600-01503094
    • BB_SC-09910
    • EAA99165
    • HY-B0483
    • Tox21_111384
    • BBL027543
    • BDBM50252093
    • CCG-39965
    • EBC-03378
    • NSC758240
    • s2603
    • SBB071406
    • STK525157
    • AKOS000120818
    • DB13343
    • NSC 758240
    • NCGC00095003-02
    • NCGC00095003-03
    • NCGC00095003-05
    • NCGC00095003-06
    • NCGC00178457-01
    • ST088470
    • SY051669
    • VS-08561
    • CAS-4991-65-5
    • SBI-0051902.P002
    • 6-HYDROXY-1,3-BENZOXANTHIOL-2-ONE
    • DB-051701
    • H0740
    • NS00002095
    • SW219434-1
    • 6-Hydroxy-1,3-benzoxathiol-2-one, >=98%
    • EN300-20815
    • C75325
    • D07211
    • AB00052428-08
    • AB00052428-10
    • AB00052428_11
    • AB00052428_12
    • F226450
    • SR-01000842162
    • Q7808755
    • SR-01000842162-2
    • BRD-K41876534-001-02-0
    • 4991-65-5

  • Applications

    6-Hydroxy-1,3-benzoxathiol-2-one (CAS 4991-65-5) is primarily used as an organic synthesis intermediate; it serves as a building block in the preparation of pharmaceutical and agrochemical compounds; it can function as a functionalized heterocyclic scaffold for specialty polymers and coatings; it may be used as a precursor for functional materials in electronics or optoelectronics; it is encountered in industrial manufacturing as a reactive intermediate and a potential crosslinking component in formulations; the hydroxyl group enables further derivatization, making it suitable for R&D workflows in chemical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 21.68
    methanol 29.73
    isopropanol 21.3
    water 0.42
    ethyl acetate 33.74
    n-propanol 19.03
    acetone 71.48
    n-butanol 17.98
    acetonitrile 27.05
    DMF 191.22
    toluene 0.72
    isobutanol 15.54
    1,4-dioxane 56.19
    methyl acetate 53.84
    THF 160.42
    2-butanone 60.95
    n-pentanol 18.83
    sec-butanol 23.49
    n-hexane 0.12
    ethylene glycol 28.76
    NMP 218.81
    cyclohexane 0.08
    DMSO 203.37
    n-butyl acetate 25.59
    n-octanol 22.97
    chloroform 0.71
    n-propyl acetate 31.71
    acetic acid 37.21
    dichloromethane 1.66
    cyclohexanone 42.16
    propylene glycol 37.81
    isopropyl acetate 26.8
    DMAc 182.41
    2-ethoxyethanol 79.2
    isopentanol 20.05
    n-heptane 0.49
    ethyl formate 25.29
    1,2-dichloroethane 3.58
    n-hexanol 17.57
    2-methoxyethanol 120.75
    isobutyl acetate 18.21
    tetrachloromethane 0.23
    n-pentyl acetate 28.85
    transcutol 234.96
    n-heptanol 18.27
    ethylbenzene 1.38
    MIBK 27.87
    2-propoxyethanol 71.37
    tert-butanol 34.08
    MTBE 19.24
    2-butoxyethanol 52.92
    propionic acid 32.29
    o-xylene 1.64
    formic acid 26.73
    diethyl ether 12.08
    m-xylene 1.35
    p-xylene 2.09
    chlorobenzene 1.92
    dimethyl carbonate 39.89
    n-octane 0.31
    formamide 65.0
    cyclopentanone 103.23
    2-pentanone 38.83
    anisole 18.93
    cyclopentyl methyl ether 26.55
    gamma-butyrolactone 126.12
    1-methoxy-2-propanol 102.47
    pyridine 19.06
    3-pentanone 27.05
    furfural 92.35
    n-dodecane 0.81
    diethylene glycol 91.55
    diisopropyl ether 4.74
    tert-amyl alcohol 30.85
    acetylacetone 69.75
    n-hexadecane 0.92
    acetophenone 29.24
    methyl propionate 44.26
    isopentyl acetate 25.42
    trichloroethylene 5.92
    n-nonanol 22.24
    cyclohexanol 13.41
    benzyl alcohol 19.23
    2-ethylhexanol 12.86
    isooctanol 15.9
    dipropyl ether 13.52
    1,2-dichlorobenzene 3.35
    ethyl lactate 37.52
    propylene carbonate 58.28
    n-methylformamide 76.58
    2-pentanol 15.84
    n-pentane 0.11
    1-propoxy-2-propanol 56.27
    1-methoxy-2-propyl acetate 51.53
    2-(2-methoxypropoxy) propanol 80.69
    mesitylene 1.33
    ε-caprolactone 53.7
    p-cymene 4.06
    epichlorohydrin 87.01
    1,1,1-trichloroethane 2.4
    2-aminoethanol 32.41
    morpholine-4-carbaldehyde 164.4
    sulfolane 168.9
    2,2,4-trimethylpentane 0.34
    2-methyltetrahydrofuran 59.11
    n-hexyl acetate 43.23
    isooctane 0.26
    2-(2-butoxyethoxy)ethanol 99.78
    sec-butyl acetate 22.23
    tert-butyl acetate 36.71
    decalin 0.32
    glycerin 75.22
    diglyme 135.28
    acrylic acid 37.07
    isopropyl myristate 22.46
    n-butyric acid 26.98
    acetyl acetate 24.35
    di(2-ethylhexyl) phthalate 24.36
    ethyl propionate 31.45
    nitromethane 123.64
    1,2-diethoxyethane 45.16
    benzonitrile 16.08
    trioctyl phosphate 20.45
    1-bromopropane 1.2
    gamma-valerolactone 131.63
    n-decanol 18.05
    triethyl phosphate 19.72
    4-methyl-2-pentanol 12.26
    propionitrile 19.26
    vinylene carbonate 38.15
    1,1,2-trichlorotrifluoroethane 68.07
    DMS 41.93
    cumene 1.92
    2-octanol 15.43
    2-hexanone 35.18
    octyl acetate 29.88
    limonene 5.58
    1,2-dimethoxyethane 99.48
    ethyl orthosilicate 16.31
    tributyl phosphate 21.89
    diacetone alcohol 75.02
    N,N-dimethylaniline 15.78
    acrylonitrile 30.96
    aniline 7.19
    1,3-propanediol 43.44
    bromobenzene 0.98
    dibromomethane 0.56
    1,1,2,2-tetrachloroethane 6.5
    2-methyl-cyclohexyl acetate 24.75
    tetrabutyl urea 34.45
    diisobutyl methanol 9.69
    2-phenylethanol 21.56
    styrene 1.43
    dioctyl adipate 35.67
    dimethyl sulfate 82.69
    ethyl butyrate 24.08
    methyl lactate 62.87
    butyl lactate 38.07
    diethyl carbonate 19.3
    propanediol butyl ether 75.8
    triethyl orthoformate 22.83
    p-tert-butyltoluene 4.11
    methyl 4-tert-butylbenzoate 45.9
    morpholine 71.11
    tert-butylamine 9.87
    n-dodecanol 13.88
    dimethoxymethane 95.52
    ethylene carbonate 31.41
    cyrene 84.53
    2-ethoxyethyl acetate 52.74
    2-ethylhexyl acetate 18.88
    1,2,4-trichlorobenzene 7.11
    4-methylpyridine 16.02
    dibutyl ether 17.3
    2,6-dimethyl-4-heptanol 9.69
    DEF 49.84
    dimethyl isosorbide 107.56
    tetrachloroethylene 2.74
    eugenol 52.62
    triacetin 60.19
    span 80 56.76
    1,4-butanediol 25.7
    1,1-dichloroethane 2.22
    2-methyl-1-pentanol 18.31
    methyl formate 62.02
    2-methyl-1-butanol 18.76
    n-decane 1.01
    butyronitrile 15.49
    3,7-dimethyl-1-octanol 19.55
    1-chlorooctane 5.35
    1-chlorotetradecane 3.26
    n-nonane 0.71
    undecane 0.92
    tert-butylcyclohexane 0.38
    cyclooctane 0.08
    cyclopentanol 29.95
    tetrahydropyran 22.4
    tert-amyl methyl ether 18.84
    2,5,8-trioxanonane 118.43
    1-hexene 0.93
    2-isopropoxyethanol 55.1
    2,2,2-trifluoroethanol 25.46
    methyl butyrate 35.93

    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