Thymol Iodide

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  • Identifiers

    CAS number
    552-22-7

    Molecular formula
    C20H24I2O2

    SMILES
    CC1=CC(=C(C=C1C2=CC(=C(C=C2C)OI)C(C)C)C(C)C)OI

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 48.08%
    Spicy 44.56%
    Woody 40.74%
    Leathery 36.99%
    Smoky 33.95%
    Musk 33.34%
    Dry 32.61%
    Animal 31.95%
    Burnt 29.41%
    Herbal 27.96%

     

    Flavor
    Bitter 50.93%
    Bland 24.08%
    Camphor 23.39%
    Mild 21.84%
    Thymol 21.82%
    Parsley 21.74%
    Creosote 21.11%
    Eugenol 20.97%
    Woody 20.92%
    Cedarleaf 20.82%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.2

    pKa est.
    8.24 (weak base)

    Molecular weight
    550.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    575°C

    Flash point

    • 193.94 ˚C est.

    Solubility expt.

    • READILY SOL IN CHLOROFORM, ETHER, COLLODION, FIXED & VOLATILE OILS; SLIGHTLY SOL IN ALCOHOL; INSOL IN ALKALINE SOLN, WATER, GLYCEROL

  • Synonyms

    • THYMOL IODIDE
    • 552-22-7
    • Iodothymol
    • Iodistol
    • Iodohydromol
    • Annidalin
    • Iothymol
    • Lothymol
    • Thymiode
    • Thymiodol
    • Thymodin
    • Thymotol
    • Aristol
    • Iodosol
    • Iosol
    • Diiododithymol
    • Bithymol diiodide
    • Dithymol diiodide
    • Iodothymol (VAN)
    • Thymol iodide [NF]
    • A51HJM3XSU
    • NSC-2222
    • HSDB 867
    • DTXSID3046081
    • NSC 2222
    • EINECS 209-007-5
    • THYMOL IODIDE [HSDB]
    • THYMOL IODIDE [VANDF]
    • THYMOL IODIDE [WHO-DD]
    • DTXCID1026081
    • 4,4'-Bis(iodooxy)-2,2'-dimethyl-5,5'-bis(1-methylethyl-1,1'-biphenyl
    • 1,1'-Biphenyl, 4,4'-bis(iodooxy)-2,2'-dimethyl-5, 5'-bis(1-methylethyl)-
    • 5,5'-Diisopropyl-2,2'-dimethylbiphenyl-4,4'-diyl dihypoiodite
    • 4,4'-bis(I4,4'-Bodooxy)-2,2'-dimethyl-5,5'-bis(1-methylethyl-1,1'-biphenyl
    • Hypoiodous acid, 2,2'-dimethyl-5,5'-bis(1-methylethyl)(1,1'-biphenyl)-4,4'-diyl ester
    • Hypoiodous acid, 2,2'-dimethyl-5,5'-bis(1-methylethyl)[1,1'-biphenyl]-4,4'-diyl ester
    • Hypoiodous acid, I,I'-(2,2'-dimethyl-5,5'-bis(1-methylethyl)(1,1'-biphenyl)-4,4'-diyl) ester
    • Hypoiodous acid, I,I'-[2,2'-dimethyl-5,5'-bis(1-methylethyl)[1,1'-biphenyl]-4,4'-diyl] ester
    • Thymol iodide (8CI)
    • RefChem:898088
    • 5,5'Diisopropyl2,2'dimethylbiphenyl4,4'diyl dihypoiodite
    • 4,4'Bis(iodooxy)2,2'dimethyl5,5'bis(1methylethyl1,1'biphenyl
    • 1,1'Biphenyl, 4,4'bis(iodooxy)2,2'dimethyl5, 5'bis(1methylethyl)
    • Hypoiodous acid, 2,2'dimethyl5,5'bis(1methylethyl)(1,1'biphenyl)4,4'diyl ester
    • THYMOLIODIDE
    • [4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite
    • NCGC00159504-02
    • CAS-552-22-7
    • C20H24I2O2
    • UNII-A51HJM3XSU
    • thymol-iodide
    • SCHEMBL467308
    • orb1708363
    • CHEMBL1482931
    • NSC2222
    • SHOKWSLXDAIZPP-UHFFFAOYSA-N
    • HY-B1796
    • Tox21_111723
    • MFCD00026409
    • AKOS024319269
    • Tox21_111723_1
    • [4-(4-iodooxy-5-isopropyl-2-methyl-phenyl)-2-isopropyl-5-methyl-phenyl] hypoiodite
    • NCGC00159504-03
    • NCGC00159504-04
    • BS-28664
    • DA-78451
    • CS-0013832
    • NS00021210
    • G12082
    • SBI-0654151.0001
    • SR-01000883682
    • SR-01000883682-1
    • BRD-K36617478-001-01-5
    • Q27273640
    • 1, 4,4'-bis(iodooxy)-2,2'-dimethyl-5,5'-bis(1-methylethyl)-
    • 2,2'-Dimethyl-5,5'-di(propan-2-yl)[1,1'-biphenyl]-4,4'-diyl dihypoiodite
    • Hypoiodous acid,2'-dimethyl-5,5'-bis(1-methylethyl)[1,1'-biphenyl]-4,4'-diyl ester
    • 552-22-7

  • Applications

    Thymol iodide (CAS 552-22-7) is a halogenated thymol derivative primarily used as an intermediate in organic synthesis, enabling further functionalization of thymol-based scaffolds. It is commonly evaluated as a precursor for fragrance and aroma chemicals, leveraging the thymol-like odor in perfumery and flavor applications under regulatory limits. In polymer and coatings chemistry, thymol iodide serves as a specialty reagent for synthesizing halogenated phenolic monomers or crosslinking components. In pharmaceutical development, it may function as an intermediate for thymol-derived phenolics used in drug discovery or formulation work, subject to local regulations. In cosmetics and personal care, it may be considered for incorporation as a fragrance-related intermediate, depending on regional requirements. It may also be explored for cleaning or disinfectant formulations as a halogenated phenolic derivative within appropriate safety constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 47.75
    methanol 10.56
    isopropanol 54.41
    water 0.01
    ethyl acetate 371.72
    n-propanol 81.47
    acetone 307.28
    n-butanol 89.66
    acetonitrile 71.62
    DMF 361.15
    toluene 538.97
    isobutanol 80.44
    1,4-dioxane 645.39
    methyl acetate 275.12
    THF 1378.43
    2-butanone 391.94
    n-pentanol 121.88
    sec-butanol 101.52
    n-hexane 67.41
    ethylene glycol 4.77
    NMP 846.94
    cyclohexane 105.49
    DMSO 187.06
    n-butyl acetate 384.16
    n-octanol 100.85
    chloroform 1573.7
    n-propyl acetate 337.07
    acetic acid 83.07
    dichloromethane 1424.82
    cyclohexanone 788.25
    propylene glycol 17.7
    isopropyl acetate 288.0
    DMAc 483.64
    2-ethoxyethanol 165.56
    isopentanol 95.37
    n-heptane 58.88
    ethyl formate 162.83
    1,2-dichloroethane 741.05
    n-hexanol 147.72
    2-methoxyethanol 125.77
    isobutyl acetate 266.23
    tetrachloromethane 238.63
    n-pentyl acetate 393.97
    transcutol 318.48
    n-heptanol 111.43
    ethylbenzene 265.71
    MIBK 239.42
    2-propoxyethanol 241.67
    tert-butanol 88.47
    MTBE 233.0
    2-butoxyethanol 194.28
    propionic acid 100.3
    o-xylene 255.91
    formic acid 9.44
    diethyl ether 280.92
    m-xylene 329.42
    p-xylene 335.35
    chlorobenzene 633.02
    dimethyl carbonate 184.59
    n-octane 38.72
    formamide 28.1
    cyclopentanone 1075.93
    2-pentanone 379.89
    anisole 404.62
    cyclopentyl methyl ether 759.96
    gamma-butyrolactone 976.29
    1-methoxy-2-propanol 139.58
    pyridine 787.7
    3-pentanone 359.43
    furfural 754.79
    n-dodecane 22.33
    diethylene glycol 78.41
    diisopropyl ether 131.04
    tert-amyl alcohol 120.09
    acetylacetone 500.65
    n-hexadecane 27.05
    acetophenone 396.52
    methyl propionate 345.86
    isopentyl acetate 341.52
    trichloroethylene 1819.94
    n-nonanol 102.07
    cyclohexanol 208.09
    benzyl alcohol 247.74
    2-ethylhexanol 144.94
    isooctanol 105.57
    dipropyl ether 229.25
    1,2-dichlorobenzene 552.35
    ethyl lactate 113.11
    propylene carbonate 493.83
    n-methylformamide 101.51
    2-pentanol 97.61
    n-pentane 50.92
    1-propoxy-2-propanol 214.2
    1-methoxy-2-propyl acetate 399.87
    2-(2-methoxypropoxy) propanol 159.38
    mesitylene 182.28
    ε-caprolactone 719.69
    p-cymene 150.39
    epichlorohydrin 1201.68
    1,1,1-trichloroethane 826.89
    2-aminoethanol 18.74
    morpholine-4-carbaldehyde 671.73
    sulfolane 961.12
    2,2,4-trimethylpentane 36.38
    2-methyltetrahydrofuran 926.52
    n-hexyl acetate 360.36
    isooctane 24.27
    2-(2-butoxyethoxy)ethanol 206.82
    sec-butyl acetate 256.15
    tert-butyl acetate 339.96
    decalin 68.51
    glycerin 21.18
    diglyme 404.67
    acrylic acid 90.49
    isopropyl myristate 145.27
    n-butyric acid 167.99
    acetyl acetate 271.36
    di(2-ethylhexyl) phthalate 144.54
    ethyl propionate 297.14
    nitromethane 198.85
    1,2-diethoxyethane 317.87
    benzonitrile 316.2
    trioctyl phosphate 101.86
    1-bromopropane 465.34
    gamma-valerolactone 1128.67
    n-decanol 76.74
    triethyl phosphate 154.83
    4-methyl-2-pentanol 71.94
    propionitrile 107.95
    vinylene carbonate 438.49
    1,1,2-trichlorotrifluoroethane 494.25
    DMS 341.54
    cumene 153.14
    2-octanol 108.54
    2-hexanone 332.83
    octyl acetate 187.42
    limonene 205.37
    1,2-dimethoxyethane 369.87
    ethyl orthosilicate 160.42
    tributyl phosphate 116.67
    diacetone alcohol 238.13
    N,N-dimethylaniline 272.3
    acrylonitrile 133.97
    aniline 319.16
    1,3-propanediol 39.81
    bromobenzene 843.07
    dibromomethane 904.04
    1,1,2,2-tetrachloroethane 1218.81
    2-methyl-cyclohexyl acetate 282.73
    tetrabutyl urea 165.9
    diisobutyl methanol 90.28
    2-phenylethanol 273.11
    styrene 335.86
    dioctyl adipate 200.42
    dimethyl sulfate 283.03
    ethyl butyrate 286.12
    methyl lactate 102.02
    butyl lactate 191.98
    diethyl carbonate 181.0
    propanediol butyl ether 124.96
    triethyl orthoformate 226.38
    p-tert-butyltoluene 149.27
    methyl 4-tert-butylbenzoate 302.5
    morpholine 659.15
    tert-butylamine 67.35
    n-dodecanol 60.54
    dimethoxymethane 332.68
    ethylene carbonate 336.34
    cyrene 320.41
    2-ethoxyethyl acetate 499.21
    2-ethylhexyl acetate 339.03
    1,2,4-trichlorobenzene 672.03
    4-methylpyridine 740.63
    dibutyl ether 176.68
    2,6-dimethyl-4-heptanol 90.28
    DEF 420.21
    dimethyl isosorbide 442.3
    tetrachloroethylene 737.14
    eugenol 237.73
    triacetin 310.28
    span 80 178.08
    1,4-butanediol 32.22
    1,1-dichloroethane 632.93
    2-methyl-1-pentanol 138.28
    methyl formate 114.72
    2-methyl-1-butanol 109.37
    n-decane 40.26
    butyronitrile 141.09
    3,7-dimethyl-1-octanol 98.94
    1-chlorooctane 146.05
    1-chlorotetradecane 61.34
    n-nonane 40.61
    undecane 28.79
    tert-butylcyclohexane 57.21
    cyclooctane 52.8
    cyclopentanol 248.6
    tetrahydropyran 711.76
    tert-amyl methyl ether 244.48
    2,5,8-trioxanonane 256.3
    1-hexene 191.37
    2-isopropoxyethanol 175.11
    2,2,2-trifluoroethanol 50.09
    methyl butyrate 345.74

    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