Rosacetol

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  • Identifiers

    CAS number
    90-17-5

    Molecular formula
    C10H9Cl3O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 77.62%
    Rose 49.5%
    Balsamic 45.47%
    Sweet 38.52%
    Powdery 37.96%
    Lily 34.3%
    Honey 33.38%
    Muguet 29.19%
    Fresh 27.19%
    Odorless 26.14%

     

    Flavor
    Odorless 36.72%
    Mild 31.77%
    Bitter 30.59%
    Fruity 26.2%
    Bland 21.83%
    Orange flower 19.5%
    Sweet-like 19.3%
    Heather 19.06%
    Broom 18.81%
    Orange blossom 18.54%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    5.74 (weak acid)

    Molecular weight
    267.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    272°C

    Flash point

    • 121.74 ˚C est.

  • Synonyms

    • 2,2,2-Trichloro-1-phenylethyl acetate
    • 90-17-5
    • Rosacetol
    • Rose crystals
    • alpha-(Trichloromethyl)benzyl acetate
    • Trichloromethylphenylcarbinyl acetate
    • Rosephenone
    • Trichlor phenyl methyl carbinyl acetate
    • NSC 165582
    • EINECS 201-972-0
    • Trichloromethyl phenyl carbinyl acetate
    • BRN 2270144
    • DTXSID2047725
    • (2,2,2-trichloro-1-phenylethyl) acetate
    • AI3-02454
    • Benzenemethanol, .alpha.-(trichloromethyl)-, acetate
    • 4VE62Y0O29
    • alpha-(Trichloromethyl)benzenemethanol acetate
    • alpha-(Trichloromethyl)benzyl alcohol acetate
    • NSC-165582
    • Acetic acid, .alpha.-(trichloromethyl)benzyl ester
    • Benzenemethanol, alpha-(trichloromethyl)-, acetate
    • .alpha.-(Trichloromethyl)benzyl acetate
    • ACETIC ACID, alpha-(TRICHLOROMETHYL)BENZYL ESTER
    • DTXCID1027714
    • CHEBI:88586
    • alpha-trichloromethylbenzyl acetate
    • EC 201-972-0
    • Benzyl alcohol, alpha-(trichloromethyl)-, acetate
    • TRICHLOROMETHYL BENZYL ACETATE
    • Benzenemethanol, alpha-(trichloromethyl)-, 1-acetate
    • Benzenemethanol, .alpha.-(trichloromethyl)-, 1-acetate
    • Rosone
    • UNII-4VE62Y0O29
    • Crystal rose
    • Rose Ester
    • a-(Trichloromethyl)benzyl Acetate
    • |A-(Trichloromethyl)benzyl acetate
    • MFCD00000804
    • SCHEMBL111839
    • a-Trichloromethylbenzyl acetate
    • CHEMBL3183831
    • a-Trichloromethylbenzyl acetic acid
    • Tox21_302598
    • BBL018756
    • NSC165582
    • STL195338
    • (Trichloromethyl)phenylcarbinyl acetate
    • AKOS015890369
    • alpha -(Trichloromethyl)benzyl acetate
    • alpha-Trichloromethylbenzyl acetic acid
    • FR30859
    • HY-W128313
    • CAS-90-17-5
    • NCGC00256726-01
    • AS-63220
    • 2,2,2-Trichloro-1-phenylethyl acetate #
    • 2-Acetoxy-1,1,1-trichloro-2-phenylethane
    • alpha-(Trichloromethyl)benzyl acetate, 99%
    • CS-0186463
    • NS00004696
    • T3122
    • Acetic Acid alpha-(Trichloromethyl)benzyl Ester
    • Acetic Acid 2,2,2-Trichloro-1-phenylethyl Ester
    • Benzyl alcohol, .alpha.-(trichloromethyl)-, acetate
    • Q22052707
    • Benzyl alcohol, alpha-(trichloromethyl)-, acetate (9CI)
    • 201-972-0

  • Applications

    Rosacetol (CAS 90-17-5) is a chemical used across multiple industrial and consumer formulations. In the fragrance sector, it is typically employed as a fragrance ingredient and may function as a fixative to slow evaporation. In cosmetics and personal care, it can act as a solvent and scent component. In household cleaning products, it is used as a fragrance additive and solvent for formulation. In the polymers/plastics and coatings/inks sectors, it can act as a processing aid or intermediate and may be used as a solvent or additive in formulations. In adhesives, it may be used as a solvent or fragrance-like additive, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 60.62
    methanol 53.13
    isopropanol 47.18
    water 0.12
    ethyl acetate 507.85
    n-propanol 59.85
    acetone 581.87
    n-butanol 74.29
    acetonitrile 316.92
    DMF 1022.23
    toluene 648.72
    isobutanol 62.15
    1,4-dioxane 634.51
    methyl acetate 538.84
    THF 1064.89
    2-butanone 552.96
    n-pentanol 87.5
    sec-butanol 87.59
    n-hexane 26.7
    ethylene glycol 21.52
    NMP 790.64
    cyclohexane 62.64
    DMSO 516.59
    n-butyl acetate 318.46
    n-octanol 129.25
    chloroform 1010.33
    n-propyl acetate 341.02
    acetic acid 177.95
    dichloromethane 1036.27
    cyclohexanone 724.17
    propylene glycol 28.33
    isopropyl acetate 268.84
    DMAc 973.88
    2-ethoxyethanol 175.24
    isopentanol 91.92
    n-heptane 36.55
    ethyl formate 468.02
    1,2-dichloroethane 650.57
    n-hexanol 136.27
    2-methoxyethanol 247.82
    isobutyl acetate 193.9
    tetrachloromethane 107.69
    n-pentyl acetate 236.0
    transcutol 409.34
    n-heptanol 91.27
    ethylbenzene 304.13
    MIBK 230.34
    2-propoxyethanol 248.62
    tert-butanol 107.92
    MTBE 241.99
    2-butoxyethanol 164.71
    propionic acid 110.62
    o-xylene 332.25
    formic acid 46.87
    diethyl ether 225.74
    m-xylene 333.22
    p-xylene 373.16
    chlorobenzene 486.56
    dimethyl carbonate 266.83
    n-octane 28.12
    formamide 114.84
    cyclopentanone 842.69
    2-pentanone 430.05
    anisole 504.18
    cyclopentyl methyl ether 424.92
    gamma-butyrolactone 804.86
    1-methoxy-2-propanol 182.41
    pyridine 762.15
    3-pentanone 383.17
    furfural 872.38
    n-dodecane 29.84
    diethylene glycol 165.18
    diisopropyl ether 94.85
    tert-amyl alcohol 141.33
    acetylacetone 634.48
    n-hexadecane 34.05
    acetophenone 502.05
    methyl propionate 408.53
    isopentyl acetate 247.5
    trichloroethylene 1372.13
    n-nonanol 115.79
    cyclohexanol 181.76
    benzyl alcohol 299.92
    2-ethylhexanol 129.54
    isooctanol 84.8
    dipropyl ether 159.96
    1,2-dichlorobenzene 412.79
    ethyl lactate 127.08
    propylene carbonate 501.36
    n-methylformamide 262.88
    2-pentanol 72.77
    n-pentane 23.79
    1-propoxy-2-propanol 178.07
    1-methoxy-2-propyl acetate 277.08
    2-(2-methoxypropoxy) propanol 214.58
    mesitylene 169.92
    ε-caprolactone 588.08
    p-cymene 149.51
    epichlorohydrin 932.78
    1,1,1-trichloroethane 563.15
    2-aminoethanol 36.66
    morpholine-4-carbaldehyde 837.5
    sulfolane 687.37
    2,2,4-trimethylpentane 22.29
    2-methyltetrahydrofuran 621.36
    n-hexyl acetate 284.58
    isooctane 14.86
    2-(2-butoxyethoxy)ethanol 235.12
    sec-butyl acetate 217.16
    tert-butyl acetate 253.84
    decalin 51.67
    glycerin 54.8
    diglyme 514.61
    acrylic acid 122.14
    isopropyl myristate 128.64
    n-butyric acid 183.47
    acetyl acetate 362.69
    di(2-ethylhexyl) phthalate 125.84
    ethyl propionate 329.84
    nitromethane 581.07
    1,2-diethoxyethane 283.72
    benzonitrile 454.84
    trioctyl phosphate 92.19
    1-bromopropane 323.96
    gamma-valerolactone 964.15
    n-decanol 96.44
    triethyl phosphate 136.41
    4-methyl-2-pentanol 67.69
    propionitrile 211.7
    vinylene carbonate 507.29
    1,1,2-trichlorotrifluoroethane 433.7
    DMS 287.22
    cumene 168.38
    2-octanol 93.8
    2-hexanone 331.51
    octyl acetate 163.41
    limonene 186.38
    1,2-dimethoxyethane 655.47
    ethyl orthosilicate 124.96
    tributyl phosphate 106.86
    diacetone alcohol 233.55
    N,N-dimethylaniline 358.43
    acrylonitrile 328.89
    aniline 352.28
    1,3-propanediol 63.52
    bromobenzene 594.34
    dibromomethane 673.56
    1,1,2,2-tetrachloroethane 837.29
    2-methyl-cyclohexyl acetate 201.25
    tetrabutyl urea 172.87
    diisobutyl methanol 80.23
    2-phenylethanol 280.36
    styrene 382.9
    dioctyl adipate 174.48
    dimethyl sulfate 373.93
    ethyl butyrate 270.24
    methyl lactate 142.77
    butyl lactate 143.09
    diethyl carbonate 201.12
    propanediol butyl ether 145.37
    triethyl orthoformate 168.21
    p-tert-butyltoluene 140.91
    methyl 4-tert-butylbenzoate 262.38
    morpholine 520.68
    tert-butylamine 77.4
    n-dodecanol 81.26
    dimethoxymethane 538.99
    ethylene carbonate 391.33
    cyrene 278.93
    2-ethoxyethyl acetate 301.78
    2-ethylhexyl acetate 227.41
    1,2,4-trichlorobenzene 468.8
    4-methylpyridine 916.96
    dibutyl ether 175.07
    2,6-dimethyl-4-heptanol 80.23
    DEF 548.99
    dimethyl isosorbide 394.31
    tetrachloroethylene 507.42
    eugenol 273.1
    triacetin 260.94
    span 80 175.34
    1,4-butanediol 40.7
    1,1-dichloroethane 523.21
    2-methyl-1-pentanol 115.17
    methyl formate 379.88
    2-methyl-1-butanol 97.55
    n-decane 42.55
    butyronitrile 249.62
    3,7-dimethyl-1-octanol 123.82
    1-chlorooctane 136.81
    1-chlorotetradecane 71.19
    n-nonane 39.97
    undecane 35.0
    tert-butylcyclohexane 42.6
    cyclooctane 26.57
    cyclopentanol 172.54
    tetrahydropyran 508.14
    tert-amyl methyl ether 248.23
    2,5,8-trioxanonane 379.45
    1-hexene 113.2
    2-isopropoxyethanol 155.21
    2,2,2-trifluoroethanol 82.07
    methyl butyrate 448.31

    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