Chlorobutanol Hemihydrate

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  • Identifiers

    CAS number
    6001-64-5

    Molecular formula
    C8H16Cl6O3

    SMILES
    CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 47.02%
    Odorless 32.23%
    Sweet 29.89%
    Floral 29.22%
    Dry 26.58%
    Balsamic 24.8%
    Amber 24.46%
    Camphoreous 22.93%
    Earthy 22.54%
    Musk 22.07%

     

    Flavor
    Odorless 32.14%
    Sulfurous 31.4%
    Mild 24.77%
    Meaty 22.61%
    Sulfury 22.59%
    Bland 21.19%
    Catty 19.78%
    Yeasty 19.66%
    Bloody 19.61%
    Bouillon 19.6%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    6.5 (neutral)

    Molecular weight
    372.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    167°C

    Flash point

    • 59.94 ˚C est.

  • Synonyms

    • 6001-64-5
    • 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate
    • Chlorobutanol hemihydrate
    • 3X4P6271OX
    • 2-Propanol, 1,1,1-trichloro-2-methyl-, hydrate (2:1)
    • CHLOROBUTANOL HEMIHYDRATE [II]
    • 2-Propanol, 1,1,1-trichloro-2-methyl-, hemihydrate
    • NSC 760101
    • NSC-760101
    • CHLOROBUTANOL HEMIHYDRATE [WHO-DD]
    • CHLOROBUTANOL HEMIHYDRATE [WHO-IP]
    • CHLOROBUTANOL HEMIHYDRATE [EP MONOGRAPH]
    • CHLOROBUTANOL HEMIHYDRATE (II)
    • CHLOROBUTANOL HEMIHYDRATE (EP MONOGRAPH)
    • RefChem:575796
    • 1,1,1Trichloro2methyl2propanol hemihydrate
    • beta,beta,betaTrichlorotertbutyl alcohol hemihydrate
    • 2-Propanol, 1,1,1-trichloro-2-methyl-hydrate (2:1)
    • 611-927-0
    • Chlorbutanol Hemihydrate
    • MFCD02179352
    • 1,1,1-trichloro-2-methylpropan-2-ol;hydrate
    • 1,1,1-trichloro-2-methylpropan-2-ol hydrate
    • Acetonchloroform hemihydrate
    • 1,1,1-trichloro-2-methyl-propan-2-ol;hydrate
    • UNII-3X4P6271OX
    • 2-Propanol, 1,1,1-trichloro-2-methyl-, hemihydrate (8CI); 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate; Chlorobutanol hemihydrate
    • 1,1,1-trichloro-2-methyl-2-propanol(hydrate) (2:1)
    • 1,1,1-TRICHLORO-2-METHYL-2-PROPANOLHEMIHYDRATE
    • CHLOROBUTO HEMIHYDRATE
    • C8H16Cl6O3
    • Chlorobutanol hemihydrate CRS
    • bis(1,1,1-trichloro-2-methylpropan-2-ol) hydrate
    • Acetone chloroform, Chloretone
    • SCHEMBL466638
    • DTXSID9022235
    • WRWLCXJYIMRJIN-UHFFFAOYSA-N
    • beta,beta,beta-Trichloro-t-butanol
    • AKOS016015222
    • FC03747
    • RP10184
    • DA-72176
    • NS00134275
    • 1,1,1-Trichloro-2-methylpropan-2-ol--water (2/1)
    • Q27258164
    • 1,1,1-Trichloro-2-methyl-2-propanol (hydrate) (2:1)
    • 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, 98%
    • Chlorobutanol, United States Pharmacopeia (USP) Reference Standard
    • 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, PESTANAL(R), analytical standard
    • Chlorobutanol, Pharmaceutical Secondary Standard; Certified Reference Material
    • 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, meets analytical specification of Ph.??Eur., BP, NF, 98-100.5% (calc with ref. to anhyd. subst.)
    • 6001-64-5

  • Applications

    Chlorobutanol Hemihydrate (CAS 6001-64-5) is used primarily as an antimicrobial preservative and antiseptic in pharmaceutical and cosmetic formulations, helping extend the shelf life of topical solutions, emulsions, and ophthalmic preparations; it may also serve as an intermediate or solvent in organic synthesis and as an antimicrobial additive in certain household and industrial cleaning products; it is sometimes evaluated for use in coatings, inks, or polymer formulations under appropriate regulatory controls and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 287.96
    methanol 336.21
    isopropanol 305.11
    water 17.96
    ethyl acetate 275.78
    n-propanol 239.73
    acetone 779.53
    n-butanol 235.92
    acetonitrile 267.0
    DMF 1645.57
    toluene 166.89
    isobutanol 219.55
    1,4-dioxane 555.86
    methyl acetate 344.03
    THF 939.2
    2-butanone 451.99
    n-pentanol 168.79
    sec-butanol 288.58
    n-hexane 51.4
    ethylene glycol 139.75
    NMP 1321.38
    cyclohexane 74.24
    DMSO 987.65
    n-butyl acetate 183.85
    n-octanol 141.68
    chloroform 710.56
    n-propyl acetate 204.15
    acetic acid 352.1
    dichloromethane 497.93
    cyclohexanone 570.3
    propylene glycol 184.81
    isopropyl acetate 235.29
    DMAc 1294.61
    2-ethoxyethanol 315.88
    isopentanol 205.52
    n-heptane 48.73
    ethyl formate 246.0
    1,2-dichloroethane 325.68
    n-hexanol 172.52
    2-methoxyethanol 537.47
    isobutyl acetate 142.79
    tetrachloromethane 184.77
    n-pentyl acetate 166.67
    transcutol 481.97
    n-heptanol 129.09
    ethylbenzene 118.09
    MIBK 263.87
    2-propoxyethanol 307.82
    tert-butanol 467.47
    MTBE 381.72
    2-butoxyethanol 209.95
    propionic acid 213.18
    o-xylene 183.84
    formic acid 216.58
    diethyl ether 282.28
    m-xylene 155.08
    p-xylene 188.19
    chlorobenzene 189.15
    dimethyl carbonate 214.23
    n-octane 24.6
    formamide 379.72
    cyclopentanone 787.23
    2-pentanone 375.84
    anisole 282.96
    cyclopentyl methyl ether 420.47
    gamma-butyrolactone 699.78
    1-methoxy-2-propanol 485.21
    pyridine 346.79
    3-pentanone 313.51
    furfural 677.75
    n-dodecane 18.93
    diethylene glycol 284.81
    diisopropyl ether 138.63
    tert-amyl alcohol 406.91
    acetylacetone 545.92
    n-hexadecane 21.35
    acetophenone 311.28
    methyl propionate 294.81
    isopentyl acetate 181.64
    trichloroethylene 701.38
    n-nonanol 129.82
    cyclohexanol 279.04
    benzyl alcohol 204.53
    2-ethylhexanol 126.39
    isooctanol 112.76
    dipropyl ether 182.17
    1,2-dichlorobenzene 209.23
    ethyl lactate 145.46
    propylene carbonate 374.93
    n-methylformamide 492.03
    2-pentanol 222.37
    n-pentane 65.17
    1-propoxy-2-propanol 251.96
    1-methoxy-2-propyl acetate 254.57
    2-(2-methoxypropoxy) propanol 247.24
    mesitylene 120.36
    ε-caprolactone 419.39
    p-cymene 98.6
    epichlorohydrin 611.03
    1,1,1-trichloroethane 450.78
    2-aminoethanol 199.28
    morpholine-4-carbaldehyde 912.78
    sulfolane 988.76
    2,2,4-trimethylpentane 49.46
    2-methyltetrahydrofuran 548.72
    n-hexyl acetate 216.86
    isooctane 34.72
    2-(2-butoxyethoxy)ethanol 250.03
    sec-butyl acetate 162.08
    tert-butyl acetate 313.53
    decalin 43.74
    glycerin 265.84
    diglyme 497.55
    acrylic acid 211.21
    isopropyl myristate 112.98
    n-butyric acid 259.03
    acetyl acetate 222.69
    di(2-ethylhexyl) phthalate 102.75
    ethyl propionate 197.66
    nitromethane 739.23
    1,2-diethoxyethane 222.96
    benzonitrile 221.33
    trioctyl phosphate 84.94
    1-bromopropane 211.45
    gamma-valerolactone 880.12
    n-decanol 100.14
    triethyl phosphate 123.29
    4-methyl-2-pentanol 143.29
    propionitrile 193.68
    vinylene carbonate 321.22
    1,1,2-trichlorotrifluoroethane 532.01
    DMS 191.23
    cumene 99.71
    2-octanol 119.75
    2-hexanone 252.21
    octyl acetate 133.43
    limonene 151.29
    1,2-dimethoxyethane 603.02
    ethyl orthosilicate 123.46
    tributyl phosphate 96.71
    diacetone alcohol 384.42
    N,N-dimethylaniline 278.53
    acrylonitrile 239.53
    aniline 224.85
    1,3-propanediol 246.28
    bromobenzene 179.09
    dibromomethane 355.63
    1,1,2,2-tetrachloroethane 596.82
    2-methyl-cyclohexyl acetate 177.17
    tetrabutyl urea 151.07
    diisobutyl methanol 109.24
    2-phenylethanol 180.2
    styrene 133.36
    dioctyl adipate 149.28
    dimethyl sulfate 438.53
    ethyl butyrate 179.97
    methyl lactate 225.93
    butyl lactate 148.12
    diethyl carbonate 130.87
    propanediol butyl ether 224.79
    triethyl orthoformate 149.76
    p-tert-butyltoluene 114.92
    methyl 4-tert-butylbenzoate 261.34
    morpholine 591.36
    tert-butylamine 325.55
    n-dodecanol 80.24
    dimethoxymethane 642.25
    ethylene carbonate 253.13
    cyrene 323.43
    2-ethoxyethyl acetate 206.15
    2-ethylhexyl acetate 153.69
    1,2,4-trichlorobenzene 286.79
    4-methylpyridine 418.16
    dibutyl ether 136.24
    2,6-dimethyl-4-heptanol 109.24
    DEF 500.88
    dimethyl isosorbide 400.83
    tetrachloroethylene 423.69
    eugenol 224.75
    triacetin 246.32
    span 80 211.02
    1,4-butanediol 126.58
    1,1-dichloroethane 369.81
    2-methyl-1-pentanol 158.6
    methyl formate 427.75
    2-methyl-1-butanol 213.38
    n-decane 31.38
    butyronitrile 206.17
    3,7-dimethyl-1-octanol 134.97
    1-chlorooctane 93.21
    1-chlorotetradecane 43.51
    n-nonane 30.3
    undecane 23.07
    tert-butylcyclohexane 48.11
    cyclooctane 33.81
    cyclopentanol 341.13
    tetrahydropyran 439.49
    tert-amyl methyl ether 327.38
    2,5,8-trioxanonane 375.8
    1-hexene 123.16
    2-isopropoxyethanol 240.11
    2,2,2-trifluoroethanol 238.17
    methyl butyrate 260.05

    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