Isobutyl trifluoroacetate

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  • Identifiers

    CAS number
    17355-83-8

    Molecular formula
    C6H9F3O2

    SMILES
    CC(C)COC(=O)C(F)(F)F

  • Odor profile

    Odorless 42.75%
    Sweet 36.28%
    Fruity 32.48%
    Cooling 24.25%
    Mint 23.12%
    Milky 19.96%
    Buttery 19.58%
    Oily 19.0%
    Woody 18.94%
    Herbal 18.92%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    3.41 (weak acid)

    Molecular weight
    170.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    93°C

    Flash point est.
    -1.96 ˚C

  • Synonyms

    • Isobutyl trifluoroacetate
    • 17355-83-8
    • 2-methylpropyl 2,2,2-trifluoroacetate
    • Trifluoroacetic acid, 2-methylpropyl ester
    • 2-methylpropyl trifluoroacetate
    • Acetic acid, 2,2,2-trifluoro-, 2-Methylpropyl ester
    • Isobutyl trifluroacetate
    • Acetic acid, trifluoro-, 2-methylpropyl ester
    • SCHEMBL5569394
    • DTXSID30334007

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1499.6
    methanol 1971.27
    isopropanol 958.61
    water 16.57
    ethyl acetate 1002.95
    n-propanol 867.46
    acetone 1999.51
    n-butanol 914.33
    acetonitrile 1228.31
    DMF 3276.9
    toluene 289.99
    isobutanol 618.28
    1,4-dioxane 998.19
    methyl acetate 1088.32
    THF 2390.15
    2-butanone 1171.22
    n-pentanol 513.71
    sec-butanol 770.12
    n-hexane 51.42
    ethylene glycol 641.24
    NMP 3108.24
    cyclohexane 75.11
    DMSO 4206.7
    n-butyl acetate 672.85
    n-octanol 267.49
    chloroform 1086.3
    n-propyl acetate 450.0
    acetic acid 1663.49
    dichloromethane 1539.65
    cyclohexanone 1116.2
    propylene glycol 724.8
    isopropyl acetate 606.01
    DMAc 1904.25
    2-ethoxyethanol 1059.35
    isopentanol 757.45
    n-heptane 62.49
    ethyl formate 927.1
    1,2-dichloroethane 1182.59
    n-hexanol 648.08
    2-methoxyethanol 2671.61
    isobutyl acetate 210.46
    tetrachloromethane 174.59
    n-pentyl acetate 425.71
    transcutol 1731.98
    n-heptanol 300.81
    ethylbenzene 164.37
    MIBK 650.83
    2-propoxyethanol 1369.18
    tert-butanol 1198.55
    MTBE 583.7
    2-butoxyethanol 735.67
    propionic acid 721.39
    o-xylene 255.44
    formic acid 1244.77
    diethyl ether 585.25
    m-xylene 259.6
    p-xylene 168.32
    chlorobenzene 386.71
    dimethyl carbonate 540.29
    n-octane 27.66
    formamide 2158.38
    cyclopentanone 1704.11
    2-pentanone 1187.77
    anisole 465.24
    cyclopentyl methyl ether 863.67
    gamma-butyrolactone 1955.09
    1-methoxy-2-propanol 1933.87
    pyridine 1056.04
    3-pentanone 630.65
    furfural 2160.96
    n-dodecane 23.23
    diethylene glycol 1276.3
    diisopropyl ether 189.71
    tert-amyl alcohol 900.6
    acetylacetone 1414.04
    n-hexadecane 25.44
    acetophenone 552.63
    methyl propionate 919.96
    isopentyl acetate 534.54
    trichloroethylene 1964.79
    n-nonanol 245.22
    cyclohexanol 586.66
    benzyl alcohol 547.43
    2-ethylhexanol 355.28
    isooctanol 222.76
    dipropyl ether 305.41
    1,2-dichlorobenzene 433.58
    ethyl lactate 359.31
    propylene carbonate 1098.16
    n-methylformamide 1903.5
    2-pentanol 640.65
    n-pentane 84.67
    1-propoxy-2-propanol 883.62
    1-methoxy-2-propyl acetate 810.05
    2-(2-methoxypropoxy) propanol 643.48
    mesitylene 164.01
    ε-caprolactone 1137.84
    p-cymene 170.41
    epichlorohydrin 2548.2
    1,1,1-trichloroethane 776.2
    2-aminoethanol 952.67
    morpholine-4-carbaldehyde 2332.42
    sulfolane 2699.25
    2,2,4-trimethylpentane 48.88
    2-methyltetrahydrofuran 1429.14
    n-hexyl acetate 551.96
    isooctane 38.37
    2-(2-butoxyethoxy)ethanol 960.12
    sec-butyl acetate 285.87
    tert-butyl acetate 769.18
    decalin 50.09
    glycerin 962.27
    diglyme 1367.85
    acrylic acid 843.56
    isopropyl myristate 199.41
    n-butyric acid 1022.5
    acetyl acetate 658.02
    di(2-ethylhexyl) phthalate 249.77
    ethyl propionate 443.62
    nitromethane 3279.14
    1,2-diethoxyethane 523.64
    benzonitrile 587.14
    trioctyl phosphate 192.44
    1-bromopropane 554.4
    gamma-valerolactone 2316.72
    n-decanol 190.71
    triethyl phosphate 203.95
    4-methyl-2-pentanol 355.17
    propionitrile 692.06
    vinylene carbonate 873.54
    1,1,2-trichlorotrifluoroethane 1631.64
    DMS 532.77
    cumene 128.28
    2-octanol 208.1
    2-hexanone 477.25
    octyl acetate 304.1
    limonene 287.14
    1,2-dimethoxyethane 1279.06
    ethyl orthosilicate 184.97
    tributyl phosphate 224.97
    diacetone alcohol 1354.38
    N,N-dimethylaniline 365.64
    acrylonitrile 1083.61
    aniline 561.87
    1,3-propanediol 1209.97
    bromobenzene 356.34
    dibromomethane 936.91
    1,1,2,2-tetrachloroethane 1459.03
    2-methyl-cyclohexyl acetate 345.56
    tetrabutyl urea 345.02
    diisobutyl methanol 221.81
    2-phenylethanol 651.18
    styrene 189.03
    dioctyl adipate 309.71
    dimethyl sulfate 922.31
    ethyl butyrate 414.89
    methyl lactate 775.07
    butyl lactate 407.62
    diethyl carbonate 266.45
    propanediol butyl ether 703.46
    triethyl orthoformate 244.61
    p-tert-butyltoluene 183.12
    methyl 4-tert-butylbenzoate 560.84
    morpholine 1443.2
    tert-butylamine 619.48
    n-dodecanol 143.28
    dimethoxymethane 1627.14
    ethylene carbonate 647.45
    cyrene 812.58
    2-ethoxyethyl acetate 630.94
    2-ethylhexyl acetate 383.44
    1,2,4-trichlorobenzene 556.67
    4-methylpyridine 1049.78
    dibutyl ether 216.72
    2,6-dimethyl-4-heptanol 221.81
    DEF 1312.39
    dimethyl isosorbide 1212.41
    tetrachloroethylene 929.48
    eugenol 595.62
    triacetin 453.76
    span 80 574.78
    1,4-butanediol 470.58
    1,1-dichloroethane 864.95
    2-methyl-1-pentanol 440.53
    methyl formate 1535.32
    2-methyl-1-butanol 668.33
    n-decane 32.98
    butyronitrile 821.19
    3,7-dimethyl-1-octanol 284.37
    1-chlorooctane 144.66
    1-chlorotetradecane 65.2
    n-nonane 30.39
    undecane 27.67
    tert-butylcyclohexane 43.93
    cyclooctane 31.54
    cyclopentanol 812.12
    tetrahydropyran 767.4
    tert-amyl methyl ether 559.14
    2,5,8-trioxanonane 1033.07
    1-hexene 174.34
    2-isopropoxyethanol 619.26
    2,2,2-trifluoroethanol 613.97
    methyl butyrate 652.6

    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