Benzenemethanol, alpha-(trichloromethyl)-, 1-propanoate

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  • Identifiers

    CAS number
    31643-14-8

    Molecular formula
    C11H11Cl3O2

    SMILES
    CCC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl

  • Odor profile

    Fragrance
    Floral 65.18%
    Rose 41.14%
    Balsamic 39.42%
    Sweet 36.49%
    Powdery 34.77%
    Honey 32.1%
    Odorless 27.46%
    Musk 27.06%
    Fruity 26.5%
    Dry 26.29%

     

    Flavor
    Bitter 37.15%
    Odorless 35.57%
    Mild 29.04%
    Fruity 27.15%
    Bland 24.35%
    Sweet-like 19.86%
    Orange flower 19.48%
    Heather 19.33%
    Broom 19.18%
    Genet 18.7%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    6.2 (neutral)

    Molecular weight
    281.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    281°C

    Flash point

    • 127.2 ˚C est.

  • Synonyms

    • 31643-14-8
    • alpha-(Trichloromethyl)benzyl propionate
    • EINECS 250-747-3
    • alpha-(Trichloromethyl)benzenemethanol propanoate
    • DTXSID30865604
    • Benzenemethanol, alpha-(trichloromethyl)-, propanoate
    • Benzenemethanol, alpha-(trichloromethyl)-, 1-propanoate
    • Benzenemethanol, .alpha.-(trichloromethyl)-, 1-propanoate
    • Benzenemethanol, .alpha.-(trichloromethyl)-, propanoate
    • SCHEMBL16908660
    • DTXCID80813998
    • UCXKKRMHRMTKQF-UHFFFAOYSA-N
    • NS00050599

  • Applications

    Benzenemethanol, alpha-(trichloromethyl)-, 1-propanoate (CAS 31643-14-8) is primarily encountered as an intermediate in organic synthesis. In fragrance technology it may be used as a fragrance precursor or fixative; in cosmetics and personal care it can appear as a component in fragrance formulations; in coatings and inks it may serve as a reactive ester or crosslinking agent for film-forming systems; in polymer and plastics processing it can act as a building block for specialty plastics or as a functional additive; in industrial manufacturing it may be used as a processing aid or solvent depending on formulation and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 214.56
    methanol 165.97
    isopropanol 141.31
    water 0.12
    ethyl acetate 1098.42
    n-propanol 216.08
    acetone 1064.32
    n-butanol 282.65
    acetonitrile 615.26
    DMF 1642.97
    toluene 2610.73
    isobutanol 189.7
    1,4-dioxane 1448.49
    methyl acetate 1093.05
    THF 2023.48
    2-butanone 1195.54
    n-pentanol 273.8
    sec-butanol 267.96
    n-hexane 76.34
    ethylene glycol 29.69
    NMP 1521.82
    cyclohexane 225.77
    DMSO 662.06
    n-butyl acetate 826.26
    n-octanol 241.94
    chloroform 2842.62
    n-propyl acetate 764.76
    acetic acid 411.7
    dichloromethane 2782.58
    cyclohexanone 1903.44
    propylene glycol 42.9
    isopropyl acetate 617.13
    DMAc 1753.77
    2-ethoxyethanol 438.89
    isopentanol 317.19
    n-heptane 87.38
    ethyl formate 754.05
    1,2-dichloroethane 1606.74
    n-hexanol 359.46
    2-methoxyethanol 560.35
    isobutyl acetate 443.88
    tetrachloromethane 347.09
    n-pentyl acetate 534.97
    transcutol 1235.33
    n-heptanol 206.17
    ethylbenzene 890.82
    MIBK 542.7
    2-propoxyethanol 540.64
    tert-butanol 239.16
    MTBE 619.75
    2-butoxyethanol 372.09
    propionic acid 261.51
    o-xylene 1009.53
    formic acid 93.19
    diethyl ether 612.96
    m-xylene 1060.15
    p-xylene 1078.68
    chlorobenzene 1464.29
    dimethyl carbonate 433.97
    n-octane 53.35
    formamide 244.39
    cyclopentanone 1657.27
    2-pentanone 999.79
    anisole 1192.73
    cyclopentyl methyl ether 997.71
    gamma-butyrolactone 1553.95
    1-methoxy-2-propanol 399.76
    pyridine 2458.65
    3-pentanone 889.86
    furfural 1849.26
    n-dodecane 47.25
    diethylene glycol 293.89
    diisopropyl ether 229.75
    tert-amyl alcohol 364.53
    acetylacetone 1203.35
    n-hexadecane 55.43
    acetophenone 1176.29
    methyl propionate 821.12
    isopentyl acetate 654.96
    trichloroethylene 3903.67
    n-nonanol 218.01
    cyclohexanol 558.82
    benzyl alcohol 766.42
    2-ethylhexanol 322.69
    isooctanol 181.67
    dipropyl ether 353.47
    1,2-dichlorobenzene 1096.42
    ethyl lactate 222.21
    propylene carbonate 1012.97
    n-methylformamide 502.08
    2-pentanol 238.92
    n-pentane 79.21
    1-propoxy-2-propanol 368.74
    1-methoxy-2-propyl acetate 614.75
    2-(2-methoxypropoxy) propanol 400.15
    mesitylene 446.3
    ε-caprolactone 1449.66
    p-cymene 334.15
    epichlorohydrin 2121.1
    1,1,1-trichloroethane 1496.44
    2-aminoethanol 74.86
    morpholine-4-carbaldehyde 1790.0
    sulfolane 1145.95
    2,2,4-trimethylpentane 62.15
    2-methyltetrahydrofuran 1536.68
    n-hexyl acetate 630.46
    isooctane 41.24
    2-(2-butoxyethoxy)ethanol 529.63
    sec-butyl acetate 512.11
    tert-butyl acetate 585.04
    decalin 132.19
    glycerin 70.49
    diglyme 1168.55
    acrylic acid 252.82
    isopropyl myristate 250.17
    n-butyric acid 492.25
    acetyl acetate 797.7
    di(2-ethylhexyl) phthalate 239.76
    ethyl propionate 664.96
    nitromethane 1100.46
    1,2-diethoxyethane 699.69
    benzonitrile 1214.27
    trioctyl phosphate 159.27
    1-bromopropane 968.05
    gamma-valerolactone 2138.85
    n-decanol 168.63
    triethyl phosphate 254.66
    4-methyl-2-pentanol 170.1
    propionitrile 488.39
    vinylene carbonate 1008.64
    1,1,2-trichlorotrifluoroethane 897.17
    DMS 565.44
    cumene 397.8
    2-octanol 194.92
    2-hexanone 769.06
    octyl acetate 329.48
    limonene 441.57
    1,2-dimethoxyethane 1313.26
    ethyl orthosilicate 248.37
    tributyl phosphate 203.19
    diacetone alcohol 492.53
    N,N-dimethylaniline 781.19
    acrylonitrile 708.16
    aniline 1075.9
    1,3-propanediol 157.13
    bromobenzene 1884.52
    dibromomethane 1903.54
    1,1,2,2-tetrachloroethane 2275.12
    2-methyl-cyclohexyl acetate 444.01
    tetrabutyl urea 304.55
    diisobutyl methanol 162.59
    2-phenylethanol 716.57
    styrene 1146.39
    dioctyl adipate 368.48
    dimethyl sulfate 529.19
    ethyl butyrate 636.38
    methyl lactate 224.16
    butyl lactate 293.03
    diethyl carbonate 450.59
    propanediol butyl ether 285.69
    triethyl orthoformate 372.57
    p-tert-butyltoluene 302.88
    methyl 4-tert-butylbenzoate 525.33
    morpholine 1378.93
    tert-butylamine 179.76
    n-dodecanol 138.21
    dimethoxymethane 1040.17
    ethylene carbonate 792.2
    cyrene 524.32
    2-ethoxyethyl acetate 686.63
    2-ethylhexyl acetate 587.33
    1,2,4-trichlorobenzene 1255.0
    4-methylpyridine 2940.17
    dibutyl ether 381.72
    2,6-dimethyl-4-heptanol 162.59
    DEF 1310.2
    dimethyl isosorbide 775.94
    tetrachloroethylene 1399.38
    eugenol 512.9
    triacetin 541.91
    span 80 327.12
    1,4-butanediol 87.97
    1,1-dichloroethane 1437.89
    2-methyl-1-pentanol 372.94
    methyl formate 543.3
    2-methyl-1-butanol 343.31
    n-decane 71.69
    butyronitrile 644.31
    3,7-dimethyl-1-octanol 251.05
    1-chlorooctane 269.67
    1-chlorotetradecane 120.14
    n-nonane 68.81
    undecane 56.03
    tert-butylcyclohexane 102.09
    cyclooctane 87.05
    cyclopentanol 411.25
    tetrahydropyran 1423.31
    tert-amyl methyl ether 643.12
    2,5,8-trioxanonane 817.93
    1-hexene 335.53
    2-isopropoxyethanol 362.08
    2,2,2-trifluoroethanol 153.88
    methyl butyrate 948.71

    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