1,1,1-Trichloro-2-propanol

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  • Identifiers

    CAS number
    76-00-6

    Molecular formula
    C3H5Cl3O

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 50.23%
    Sweet 31.27%
    Woody 31.01%
    Balsamic 21.61%
    Dry 20.2%
    Fishy 19.72%
    Floral 19.71%
    Musk 18.84%
    Cooling 18.82%
    Clean 18.59%

     

    Flavor
    Odorless 45.29%
    Sulfurous 31.11%
    Mild 23.77%
    Sulfury 23.69%
    Meaty 22.06%
    Bland 20.67%
    Sweet-like 20.44%
    Bouillon 19.45%
    Bloody 19.43%
    Glue 19.39%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.15 (neutral)

    Molecular weight
    163.43 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    161°C

    Flash point

    • 62.58 ˚C est.

  • Synonyms

    • 1,1,1-Trichloro-2-propanol
    • 1,1,1-Trichloropropan-2-ol
    • Isopral
    • 76-00-6
    • Trichloro-2-propanol
    • Trichloroisopropanol
    • 2-Propanol, 1,1,1-trichloro-
    • 2,2,2-Trichloro-1-methylethanol
    • 1,1,1-Trichloroisopropyl alcohol
    • EINECS 200-924-6
    • UNII-63H9A1KXE5
    • NSC 136556
    • BRN 1734805
    • 63H9A1KXE5
    • NSC-136556
    • HCMBPASAOZIEDZ-UHFFFAOYSA-
    • DTXSID90870395
    • 1,1,1-TRICHLORO-2-PROPANOL [MI]
    • MFCD00152915
    • WLN: QY1&XGGG
    • 1,1-Trichloro-2-propanol
    • 1.1.1-Trichlorpropanol-2
    • 1,1,1-trichloro2-propanol
    • 2-Propanol,1,1-trichloro-
    • SCHEMBL306919
    • 3,3,3-trichloro-2-propanol
    • 1,1-Trichloroisopropyl alcohol
    • 2,2-Trichloro-1-methylethanol
    • DTXCID80818120
    • NSC136556
    • 1,1,1-Trichloro-2-propanol, 99%
    • NS00041205
    • EN300-128265
    • G30665
    • Q27263616

  • Applications

    1,1,1-Trichloro-2-propanol (CAS 76-00-6) is primarily used as an intermediate in the synthesis of other organic compounds, notably chlorinated derivatives and specialty chemicals; it can function as a solvent or reaction medium in chemical manufacturing and is often treated as a feedstock for polymers and plastics through subsequent transformations; it is also employed as a reactive intermediate in coatings and paints formulations; and, depending on process routes and local regulations, may serve as a starting material for agrochemical or pharmaceutical intermediates.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 237.56
    methanol 296.54
    isopropanol 213.19
    water 22.13
    ethyl acetate 169.58
    n-propanol 171.74
    acetone 610.21
    n-butanol 170.11
    acetonitrile 186.06
    DMF 1480.67
    toluene 57.21
    isobutanol 146.81
    1,4-dioxane 393.16
    methyl acetate 253.83
    THF 624.24
    2-butanone 323.83
    n-pentanol 133.29
    sec-butanol 202.19
    n-hexane 17.14
    ethylene glycol 124.77
    NMP 1025.24
    cyclohexane 28.52
    DMSO 1060.94
    n-butyl acetate 123.23
    n-octanol 91.65
    chloroform 208.87
    n-propyl acetate 139.94
    acetic acid 271.81
    dichloromethane 206.6
    cyclohexanone 368.58
    propylene glycol 121.93
    isopropyl acetate 129.21
    DMAc 1136.27
    2-ethoxyethanol 309.7
    isopentanol 155.31
    n-heptane 24.04
    ethyl formate 178.12
    1,2-dichloroethane 168.92
    n-hexanol 114.64
    2-methoxyethanol 479.55
    isobutyl acetate 85.89
    tetrachloromethane 47.25
    n-pentyl acetate 107.13
    transcutol 450.3
    n-heptanol 83.28
    ethylbenzene 46.78
    MIBK 161.96
    2-propoxyethanol 229.81
    tert-butanol 316.68
    MTBE 252.64
    2-butoxyethanol 159.32
    propionic acid 141.38
    o-xylene 81.7
    formic acid 211.88
    diethyl ether 171.61
    m-xylene 56.94
    p-xylene 76.51
    chlorobenzene 71.17
    dimethyl carbonate 137.94
    n-octane 12.74
    formamide 360.22
    cyclopentanone 495.52
    2-pentanone 239.76
    anisole 164.67
    cyclopentyl methyl ether 225.96
    gamma-butyrolactone 422.36
    1-methoxy-2-propanol 367.66
    pyridine 212.75
    3-pentanone 196.31
    furfural 453.43
    n-dodecane 10.51
    diethylene glycol 237.67
    diisopropyl ether 71.17
    tert-amyl alcohol 281.54
    acetylacetone 359.68
    n-hexadecane 11.74
    acetophenone 192.26
    methyl propionate 176.19
    isopentyl acetate 115.12
    trichloroethylene 302.43
    n-nonanol 85.96
    cyclohexanol 173.86
    benzyl alcohol 140.35
    2-ethylhexanol 84.79
    isooctanol 73.54
    dipropyl ether 108.35
    1,2-dichlorobenzene 82.73
    ethyl lactate 102.07
    propylene carbonate 217.62
    n-methylformamide 403.62
    2-pentanol 149.71
    n-pentane 26.22
    1-propoxy-2-propanol 182.86
    1-methoxy-2-propyl acetate 162.0
    2-(2-methoxypropoxy) propanol 203.86
    mesitylene 49.93
    ε-caprolactone 270.49
    p-cymene 53.0
    epichlorohydrin 369.07
    1,1,1-trichloroethane 143.49
    2-aminoethanol 161.27
    morpholine-4-carbaldehyde 769.37
    sulfolane 674.73
    2,2,4-trimethylpentane 22.12
    2-methyltetrahydrofuran 350.43
    n-hexyl acetate 129.92
    isooctane 14.31
    2-(2-butoxyethoxy)ethanol 215.08
    sec-butyl acetate 99.43
    tert-butyl acetate 173.55
    decalin 18.48
    glycerin 216.17
    diglyme 431.16
    acrylic acid 146.23
    isopropyl myristate 74.71
    n-butyric acid 163.6
    acetyl acetate 126.71
    di(2-ethylhexyl) phthalate 75.04
    ethyl propionate 119.93
    nitromethane 604.01
    1,2-diethoxyethane 182.36
    benzonitrile 117.74
    trioctyl phosphate 59.84
    1-bromopropane 93.77
    gamma-valerolactone 631.53
    n-decanol 68.12
    triethyl phosphate 75.72
    4-methyl-2-pentanol 97.74
    propionitrile 119.38
    vinylene carbonate 186.63
    1,1,2-trichlorotrifluoroethane 331.0
    DMS 111.32
    cumene 43.93
    2-octanol 75.2
    2-hexanone 175.93
    octyl acetate 90.11
    limonene 83.76
    1,2-dimethoxyethane 554.74
    ethyl orthosilicate 75.96
    tributyl phosphate 68.51
    diacetone alcohol 263.12
    N,N-dimethylaniline 177.04
    acrylonitrile 160.5
    aniline 123.01
    1,3-propanediol 210.42
    bromobenzene 58.31
    dibromomethane 128.74
    1,1,2,2-tetrachloroethane 252.83
    2-methyl-cyclohexyl acetate 112.46
    tetrabutyl urea 114.71
    diisobutyl methanol 69.46
    2-phenylethanol 111.68
    styrene 54.41
    dioctyl adipate 110.61
    dimethyl sulfate 316.11
    ethyl butyrate 117.28
    methyl lactate 156.43
    butyl lactate 99.63
    diethyl carbonate 81.41
    propanediol butyl ether 160.91
    triethyl orthoformate 97.34
    p-tert-butyltoluene 57.68
    methyl 4-tert-butylbenzoate 176.55
    morpholine 437.15
    tert-butylamine 189.08
    n-dodecanol 55.42
    dimethoxymethane 489.1
    ethylene carbonate 146.7
    cyrene 245.09
    2-ethoxyethyl acetate 146.86
    2-ethylhexyl acetate 96.35
    1,2,4-trichlorobenzene 117.83
    4-methylpyridine 243.01
    dibutyl ether 90.49
    2,6-dimethyl-4-heptanol 69.46
    DEF 398.87
    dimethyl isosorbide 277.49
    tetrachloroethylene 176.92
    eugenol 166.36
    triacetin 173.6
    span 80 153.67
    1,4-butanediol 120.38
    1,1-dichloroethane 141.05
    2-methyl-1-pentanol 124.62
    methyl formate 344.6
    2-methyl-1-butanol 151.79
    n-decane 16.24
    butyronitrile 127.59
    3,7-dimethyl-1-octanol 90.97
    1-chlorooctane 48.64
    1-chlorotetradecane 24.91
    n-nonane 15.15
    undecane 12.69
    tert-butylcyclohexane 18.09
    cyclooctane 12.97
    cyclopentanol 211.58
    tetrahydropyran 265.15
    tert-amyl methyl ether 218.61
    2,5,8-trioxanonane 331.64
    1-hexene 49.97
    2-isopropoxyethanol 213.8
    2,2,2-trifluoroethanol 169.89
    methyl butyrate 179.29

    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