Isobutyl phenoxyacetate

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  • Identifiers

    CAS number
    5432-66-6

    Molecular formula
    C12H16O3

    SMILES
    CC(C)COC(=O)COC1=CC=CC=C1

  • Odor profile

    Fragrance
    Sweet 71.82%
    Fruity 57.98%
    Floral 55.23%
    Honey 54.77%
    Balsamic 46.78%
    Rose 46.55%
    Herbal 41.5%
    Green 41.01%
    Powdery 33.45%
    Cocoa 31.54%

     

    Flavor
    Sweet 75.71%
    Fruity 69.29%
    Floral 45.2%
    Balsam 42.45%
    Rose 34.02%
    Berry 33.04%
    Tropical 32.35%
    Chocolate 30.11%
    Musty 29.83%
    Bitter 29.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.14 (neutral)

    Molecular weight
    208.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    267°C

    Flash point

    • 124.08 ˚C est.

  • Synonyms

    • Isobutyl phenoxyacetate
    • 5432-66-6
    • Acetic acid, phenoxy-, 2-methylpropyl ester
    • F2R7H5CW6F
    • NSC-6604
    • 2-methylpropyl 2-phenoxyacetate
    • NSC6604
    • EINECS 226-591-7
    • AI3-22345
    • UNII-F2R7H5CW6F
    • SCHEMBL10511811
    • DTXSID70202690
    • YTQQLZPYNUPPNM-UHFFFAOYSA-N
    • NSC 6604
    • NS00033044

  • Applications

    Isobutyl phenoxyacetate (CAS 5432-66-6) is commonly used as a fragrance ingredient and odorant in perfumery and cosmetics, contributing scent and, where appropriate, acting as a fixative. It is also utilized as a fragrance additive in household products such as cleaners and detergents. In coatings and inks, it may serve as a fragrance component or processing aid to impart scent in end products and label inks. As an ester of phenoxyacetic acid with an isobutyl group, it can function as an intermediate in the synthesis of other fragrance compounds. Additionally, it may be evaluated for potential applications in plastics and other polymeric materials where scent-related functionality is desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1016.07
    methanol 1267.25
    isopropanol 517.16
    water 0.64
    ethyl acetate 1261.6
    n-propanol 529.68
    acetone 1519.24
    n-butanol 461.93
    acetonitrile 1239.16
    DMF 1164.45
    toluene 255.93
    isobutanol 372.78
    1,4-dioxane 748.71
    methyl acetate 1053.54
    THF 1074.64
    2-butanone 954.48
    n-pentanol 311.25
    sec-butanol 427.18
    n-hexane 24.01
    ethylene glycol 192.97
    NMP 602.89
    cyclohexane 45.54
    DMSO 1476.52
    n-butyl acetate 581.95
    n-octanol 133.7
    chloroform 1923.65
    n-propyl acetate 555.75
    acetic acid 974.4
    dichloromethane 2373.4
    cyclohexanone 818.14
    propylene glycol 245.1
    isopropyl acetate 546.03
    DMAc 912.65
    2-ethoxyethanol 691.33
    isopentanol 409.61
    n-heptane 18.0
    ethyl formate 623.25
    1,2-dichloroethane 1712.83
    n-hexanol 312.55
    2-methoxyethanol 1129.98
    isobutyl acetate 284.09
    tetrachloromethane 129.4
    n-pentyl acetate 227.7
    transcutol 1783.29
    n-heptanol 122.38
    ethylbenzene 151.55
    MIBK 407.85
    2-propoxyethanol 619.68
    tert-butanol 589.06
    MTBE 532.85
    2-butoxyethanol 290.35
    propionic acid 544.82
    o-xylene 164.59
    formic acid 328.74
    diethyl ether 619.56
    m-xylene 169.71
    p-xylene 197.55
    chlorobenzene 464.77
    dimethyl carbonate 321.3
    n-octane 11.75
    formamide 597.53
    cyclopentanone 1020.95
    2-pentanone 774.07
    anisole 379.6
    cyclopentyl methyl ether 423.07
    gamma-butyrolactone 1129.57
    1-methoxy-2-propanol 746.48
    pyridine 713.5
    3-pentanone 515.52
    furfural 893.04
    n-dodecane 12.52
    diethylene glycol 557.58
    diisopropyl ether 143.43
    tert-amyl alcohol 491.37
    acetylacetone 936.46
    n-hexadecane 14.06
    acetophenone 398.05
    methyl propionate 780.13
    isopentyl acetate 464.72
    trichloroethylene 2714.08
    n-nonanol 115.72
    cyclohexanol 308.2
    benzyl alcohol 309.09
    2-ethylhexanol 182.26
    isooctanol 106.27
    dipropyl ether 196.65
    1,2-dichlorobenzene 466.43
    ethyl lactate 231.53
    propylene carbonate 595.85
    n-methylformamide 685.59
    2-pentanol 324.52
    n-pentane 23.12
    1-propoxy-2-propanol 408.31
    1-methoxy-2-propyl acetate 509.12
    2-(2-methoxypropoxy) propanol 353.46
    mesitylene 102.79
    ε-caprolactone 652.07
    p-cymene 95.63
    epichlorohydrin 1632.85
    1,1,1-trichloroethane 1048.8
    2-aminoethanol 364.79
    morpholine-4-carbaldehyde 683.27
    sulfolane 1003.78
    2,2,4-trimethylpentane 22.38
    2-methyltetrahydrofuran 693.34
    n-hexyl acetate 333.02
    isooctane 17.84
    2-(2-butoxyethoxy)ethanol 484.52
    sec-butyl acetate 336.34
    tert-butyl acetate 490.58
    decalin 34.66
    glycerin 291.74
    diglyme 915.17
    acrylic acid 486.53
    isopropyl myristate 130.54
    n-butyric acid 777.13
    acetyl acetate 683.93
    di(2-ethylhexyl) phthalate 133.02
    ethyl propionate 456.33
    nitromethane 1973.61
    1,2-diethoxyethane 521.35
    benzonitrile 412.2
    trioctyl phosphate 89.22
    1-bromopropane 680.71
    gamma-valerolactone 1000.15
    n-decanol 86.98
    triethyl phosphate 148.24
    4-methyl-2-pentanol 180.3
    propionitrile 654.37
    vinylene carbonate 552.36
    1,1,2-trichlorotrifluoroethane 860.77
    DMS 377.51
    cumene 104.03
    2-octanol 87.44
    2-hexanone 440.53
    octyl acetate 164.66
    limonene 141.69
    1,2-dimethoxyethane 902.84
    ethyl orthosilicate 138.56
    tributyl phosphate 126.29
    diacetone alcohol 548.07
    N,N-dimethylaniline 226.93
    acrylonitrile 883.69
    aniline 302.96
    1,3-propanediol 503.13
    bromobenzene 498.04
    dibromomethane 1355.59
    1,1,2,2-tetrachloroethane 1984.17
    2-methyl-cyclohexyl acetate 238.06
    tetrabutyl urea 154.66
    diisobutyl methanol 116.34
    2-phenylethanol 285.31
    styrene 205.74
    dioctyl adipate 214.22
    dimethyl sulfate 424.09
    ethyl butyrate 362.01
    methyl lactate 346.38
    butyl lactate 197.63
    diethyl carbonate 259.58
    propanediol butyl ether 292.43
    triethyl orthoformate 202.01
    p-tert-butyltoluene 90.21
    methyl 4-tert-butylbenzoate 261.69
    morpholine 851.35
    tert-butylamine 286.5
    n-dodecanol 68.59
    dimethoxymethane 761.23
    ethylene carbonate 445.41
    cyrene 270.48
    2-ethoxyethyl acetate 399.37
    2-ethylhexyl acetate 328.85
    1,2,4-trichlorobenzene 502.93
    4-methylpyridine 649.86
    dibutyl ether 185.56
    2,6-dimethyl-4-heptanol 116.34
    DEF 660.31
    dimethyl isosorbide 482.71
    tetrachloroethylene 1020.21
    eugenol 282.58
    triacetin 354.1
    span 80 245.51
    1,4-butanediol 221.12
    1,1-dichloroethane 1373.65
    2-methyl-1-pentanol 318.03
    methyl formate 617.56
    2-methyl-1-butanol 363.49
    n-decane 18.24
    butyronitrile 592.37
    3,7-dimethyl-1-octanol 166.7
    1-chlorooctane 103.67
    1-chlorotetradecane 44.18
    n-nonane 17.31
    undecane 14.64
    tert-butylcyclohexane 31.64
    cyclooctane 14.63
    cyclopentanol 321.43
    tetrahydropyran 635.67
    tert-amyl methyl ether 368.13
    2,5,8-trioxanonane 612.77
    1-hexene 149.13
    2-isopropoxyethanol 438.06
    2,2,2-trifluoroethanol 301.28
    methyl butyrate 625.47

    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