Chlorothymol

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  • Identifiers

    CAS number
    89-68-9

    Molecular formula
    C10H13ClO

    SMILES
    CC1=CC(=C(C=C1Cl)C(C)C)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 76.77%
    Spicy 60.36%
    Smoky 56.55%
    Medicinal 50.81%
    Woody 49.12%
    Leathery 44.51%
    Burnt 41.87%
    Sweet 35.82%
    Dry 33.01%
    Animal 30.05%

     

    Flavor
    Phenolic 42.5%
    Medicinal 35.54%
    Bitter 33.82%
    Mild 29.22%
    Camphor 25.85%
    Creosote 24.11%
    Thymol 23.71%
    Flat 22.72%
    Woody 22.39%
    Eugenol 21.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    10.16 (weak base)

    Molecular weight
    184.66 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    271°C

    Flash point

    • 122.3 ˚C est.

  • Synonyms

    • Chlorothymol
    • 4-Chloro-2-isopropyl-5-methylphenol
    • 89-68-9
    • 6-Chlorothymol
    • 4-Chlorothymol
    • Chlorthymol
    • THYMOL, 6-CHLORO-
    • Caswell No. 216
    • Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-
    • 4-Chloro-6-isopropyl-3-methylphenol
    • Chlorothymol [NF]
    • 4-Chlor-2-isopropyl-5-methylphenol
    • UNII-LJ25TI0CVT
    • LJ25TI0CVT
    • NSC-4964
    • 4-Chloro-5-methyl-2-(1-methylethyl)phenol
    • EINECS 201-930-1
    • EPA Pesticide Chemical Code 080403
    • NSC 406261
    • NSC-406261
    • Pioral (TN)
    • BRN 2084453
    • DTXSID2041547
    • MONOCHLOROTHYMOL
    • 4-chloro-5-methyl-2-(propan-2-yl)phenol
    • AI3-00120
    • CHLOROTHYMOL [MI]
    • MFCD00002326
    • 4-chloro-2-isopropyl-5-methyl-phenol
    • CHLOROTHYMOL [MART.]
    • CHLOROTHYMOL [WHO-DD]
    • Caniprevent [veterinary] (TN)
    • DTXCID0021547
    • 4-06-00-03344 (Beilstein Handbook Reference)
    • NCGC00159384-02
    • NCGC00159384-04
    • CHLOROTHYMOL (MART.)
    • 4-chloro-5-methyl-2-propan-2-ylphenol
    • CAS-89-68-9
    • Pioral
    • (4)6-Chlorothymol
    • Caniprevent (veterinary)
    • CHLOROTHYMOL [INCI]
    • BIDD:ER0220
    • SCHEMBL159122
    • CHEMBL1441646
    • NSC4964
    • HY-B1606
    • Tox21_111622
    • Tox21_300909
    • NSC406261
    • STK701337
    • AKOS000120533
    • Tox21_111622_1
    • FC70467
    • NCGC00159384-03
    • NCGC00159384-05
    • NCGC00254813-01
    • phenol, 4-chloro-5-methyl-2-isopropyl-
    • SY057084
    • 4-Chloro-2-isopropyl-5-methylphenol, 99%
    • CS-0013539
    • NS00004931
    • EN300-20939
    • D07681
    • D89230
    • SBI-0653891.0001
    • SR-01000944417
    • Q3680956
    • SR-01000944417-1
    • BRD-K04358951-001-01-0
    • Z104485030

  • Applications

    Chlorothymol (CAS 89-68-9) is a chlorinated phenolic compound related to thymol that finds practical use in several applications: as a fragrance ingredient and fixative in perfumery and personal care; as an antimicrobial component or preservative in cosmetics and household products; as an antimicrobial additive in coatings and inks; as an intermediate or building block in organic synthesis for specialty chemicals; and as a potential antioxidant or processing aid in polymer formulations, with additional evaluation in pharmaceutical and agrochemical research, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 834.69
    methanol 541.08
    isopropanol 881.52
    water 0.32
    ethyl acetate 647.92
    n-propanol 774.46
    acetone 1153.91
    n-butanol 763.38
    acetonitrile 980.38
    DMF 1455.63
    toluene 544.81
    isobutanol 553.18
    1,4-dioxane 1701.81
    methyl acetate 718.7
    THF 2546.82
    2-butanone 1020.45
    n-pentanol 519.21
    sec-butanol 657.36
    n-hexane 88.33
    ethylene glycol 51.86
    NMP 589.85
    cyclohexane 146.61
    DMSO 623.35
    n-butyl acetate 683.11
    n-octanol 294.71
    chloroform 1666.02
    n-propyl acetate 432.81
    acetic acid 307.44
    dichloromethane 1399.26
    cyclohexanone 1082.52
    propylene glycol 110.55
    isopropyl acetate 314.02
    DMAc 594.86
    2-ethoxyethanol 435.7
    isopentanol 525.63
    n-heptane 106.42
    ethyl formate 513.03
    1,2-dichloroethane 802.36
    n-hexanol 740.44
    2-methoxyethanol 646.08
    isobutyl acetate 266.37
    tetrachloromethane 281.37
    n-pentyl acetate 331.48
    transcutol 672.26
    n-heptanol 312.35
    ethylbenzene 268.99
    MIBK 350.64
    2-propoxyethanol 694.99
    tert-butanol 806.38
    MTBE 684.04
    2-butoxyethanol 388.71
    propionic acid 301.56
    o-xylene 253.46
    formic acid 59.83
    diethyl ether 847.37
    m-xylene 319.39
    p-xylene 348.23
    chlorobenzene 471.19
    dimethyl carbonate 178.42
    n-octane 48.37
    formamide 173.8
    cyclopentanone 1231.21
    2-pentanone 798.45
    anisole 446.33
    cyclopentyl methyl ether 715.37
    gamma-butyrolactone 1002.22
    1-methoxy-2-propanol 573.59
    pyridine 1121.57
    3-pentanone 473.37
    furfural 710.98
    n-dodecane 33.09
    diethylene glycol 298.54
    diisopropyl ether 183.54
    tert-amyl alcohol 560.3
    acetylacetone 476.82
    n-hexadecane 38.84
    acetophenone 330.83
    methyl propionate 475.9
    isopentyl acetate 485.55
    trichloroethylene 1458.33
    n-nonanol 245.86
    cyclohexanol 601.98
    benzyl alcohol 397.78
    2-ethylhexanol 368.57
    isooctanol 234.47
    dipropyl ether 432.08
    1,2-dichlorobenzene 329.15
    ethyl lactate 166.74
    propylene carbonate 516.68
    n-methylformamide 575.1
    2-pentanol 502.01
    n-pentane 95.28
    1-propoxy-2-propanol 509.24
    1-methoxy-2-propyl acetate 377.71
    2-(2-methoxypropoxy) propanol 242.7
    mesitylene 175.99
    ε-caprolactone 705.32
    p-cymene 175.7
    epichlorohydrin 1218.8
    1,1,1-trichloroethane 818.59
    2-aminoethanol 167.58
    morpholine-4-carbaldehyde 740.77
    sulfolane 668.28
    2,2,4-trimethylpentane 45.6
    2-methyltetrahydrofuran 1394.37
    n-hexyl acetate 405.34
    isooctane 45.2
    2-(2-butoxyethoxy)ethanol 379.74
    sec-butyl acetate 244.98
    tert-butyl acetate 328.3
    decalin 65.82
    glycerin 108.63
    diglyme 670.41
    acrylic acid 200.7
    isopropyl myristate 162.06
    n-butyric acid 520.42
    acetyl acetate 263.16
    di(2-ethylhexyl) phthalate 132.37
    ethyl propionate 304.16
    nitromethane 609.16
    1,2-diethoxyethane 475.25
    benzonitrile 496.06
    trioctyl phosphate 115.88
    1-bromopropane 680.98
    gamma-valerolactone 1179.64
    n-decanol 180.72
    triethyl phosphate 135.09
    4-methyl-2-pentanol 244.58
    propionitrile 717.75
    vinylene carbonate 462.43
    1,1,2-trichlorotrifluoroethane 414.49
    DMS 206.62
    cumene 161.84
    2-octanol 240.82
    2-hexanone 503.85
    octyl acetate 210.25
    limonene 248.22
    1,2-dimethoxyethane 949.23
    ethyl orthosilicate 138.24
    tributyl phosphate 125.6
    diacetone alcohol 374.63
    N,N-dimethylaniline 255.41
    acrylonitrile 695.48
    aniline 490.04
    1,3-propanediol 348.81
    bromobenzene 497.44
    dibromomethane 1032.16
    1,1,2,2-tetrachloroethane 922.13
    2-methyl-cyclohexyl acetate 257.33
    tetrabutyl urea 164.58
    diisobutyl methanol 186.49
    2-phenylethanol 444.56
    styrene 332.49
    dioctyl adipate 183.65
    dimethyl sulfate 184.51
    ethyl butyrate 369.01
    methyl lactate 152.94
    butyl lactate 213.12
    diethyl carbonate 216.98
    propanediol butyl ether 299.68
    triethyl orthoformate 206.44
    p-tert-butyltoluene 174.68
    methyl 4-tert-butylbenzoate 249.13
    morpholine 1843.24
    tert-butylamine 503.34
    n-dodecanol 135.94
    dimethoxymethane 798.16
    ethylene carbonate 395.46
    cyrene 256.56
    2-ethoxyethyl acetate 333.46
    2-ethylhexyl acetate 384.84
    1,2,4-trichlorobenzene 344.42
    4-methylpyridine 1101.41
    dibutyl ether 312.77
    2,6-dimethyl-4-heptanol 186.49
    DEF 576.94
    dimethyl isosorbide 414.74
    tetrachloroethylene 571.04
    eugenol 260.18
    triacetin 233.32
    span 80 249.73
    1,4-butanediol 156.74
    1,1-dichloroethane 1050.23
    2-methyl-1-pentanol 395.4
    methyl formate 432.34
    2-methyl-1-butanol 473.51
    n-decane 60.98
    butyronitrile 881.17
    3,7-dimethyl-1-octanol 244.26
    1-chlorooctane 212.76
    1-chlorotetradecane 80.26
    n-nonane 61.94
    undecane 43.84
    tert-butylcyclohexane 67.16
    cyclooctane 47.77
    cyclopentanol 642.05
    tetrahydropyran 1788.1
    tert-amyl methyl ether 403.56
    2,5,8-trioxanonane 416.94
    1-hexene 366.18
    2-isopropoxyethanol 338.32
    2,2,2-trifluoroethanol 100.06
    methyl butyrate 429.85

    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