Methyl 2-phenoxyisobutyrate

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  • Identifiers

    CAS number
    72278-52-5

    Molecular formula
    C11H14O3

    SMILES
    CC(C)(C(=O)OC)OC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 73.12%
    Floral 61.99%
    Green 34.12%
    Herbal 32.6%
    Sweet 32.33%
    Honey 31.29%
    Berry 30.21%
    Rose 28.56%
    Powdery 25.77%
    Tropical 25.35%

     

    Flavor
    Fruity 76.05%
    Sweet 51.75%
    Floral 51.3%
    Bitter 44.65%
    Green 43.25%
    Herbal 39.61%
    Tropical 35.13%
    Rose 29.27%
    Citrus 28.19%
    Balsam 27.61%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.42 (neutral)

    Molecular weight
    194.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    237°C

    Flash point

    • 89.56 ˚C est.

  • Synonyms

    • Methyl 2-phenoxyisobutyrate
    • EINECS 276-570-1
    • RefChem:814598
    • 276-570-1
    • 72278-52-5
    • methyl 2-methyl-2-phenoxypropanoate
    • Propanoic acid,2-methyl-2-phenoxy-, methyl ester
    • methyl 2-methyl-2-phenoxypropionate
    • methyl 2-methyl-2-phenoxy-propanoate
    • starbld0047794
    • 2-Methyl-2-phenoxypropanoic acid methyl ester
    • SCHEMBL7288524
    • DTXSID60993040
    • MFCD19348419
    • AKOS022359201
    • AS-77729
    • DB-135099
    • NS00062041
    • D93254
    • 72278-52-5

  • Applications

    Methyl 2-phenoxyisobutyrate (CAS 72278-52-5) is used in fragrance chemistry as an aroma compound and may function as a fragrance fixative; in cosmetics and personal care formulations it is typically employed as a fragrance ingredient to impart specific notes; in household products such as air fresheners and cleaners it serves as a fragrance component; in industrial manufacturing it can be an intermediate in fragrance synthesis and may act as a solvent or processing aid; in coatings and inks it may be used as an odorant additive or fragrance carrier; and in polymers or plastics formulations it may be evaluated as a processing additive or fragrance-bearing modifier.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1509.56
    methanol 2310.08
    isopropanol 1139.61
    water 7.15
    ethyl acetate 2239.1
    n-propanol 1170.91
    acetone 2095.36
    n-butanol 1177.47
    acetonitrile 2581.3
    DMF 1816.78
    toluene 996.34
    isobutanol 965.38
    1,4-dioxane 2662.48
    methyl acetate 1754.45
    THF 2212.87
    2-butanone 1493.69
    n-pentanol 903.8
    sec-butanol 1137.64
    n-hexane 293.9
    ethylene glycol 289.75
    NMP 1171.27
    cyclohexane 591.91
    DMSO 1386.49
    n-butyl acetate 1116.41
    n-octanol 442.49
    chloroform 5314.35
    n-propyl acetate 1184.9
    acetic acid 1906.17
    dichloromethane 5157.92
    cyclohexanone 1784.45
    propylene glycol 268.7
    isopropyl acetate 1033.88
    DMAc 1400.5
    2-ethoxyethanol 1513.31
    isopentanol 1038.7
    n-heptane 180.51
    ethyl formate 1460.97
    1,2-dichloroethane 2682.65
    n-hexanol 738.54
    2-methoxyethanol 1975.34
    isobutyl acetate 591.28
    tetrachloromethane 901.38
    n-pentyl acetate 577.52
    transcutol 2311.74
    n-heptanol 380.57
    ethylbenzene 633.32
    MIBK 772.64
    2-propoxyethanol 1111.51
    tert-butanol 1642.71
    MTBE 1679.65
    2-butoxyethanol 600.75
    propionic acid 964.55
    o-xylene 637.93
    formic acid 834.68
    diethyl ether 2198.73
    m-xylene 614.51
    p-xylene 784.9
    chlorobenzene 1133.79
    dimethyl carbonate 727.84
    n-octane 83.34
    formamide 1395.65
    cyclopentanone 1551.62
    2-pentanone 1425.66
    anisole 1101.25
    cyclopentyl methyl ether 1232.39
    gamma-butyrolactone 1938.42
    1-methoxy-2-propanol 1142.53
    pyridine 1659.68
    3-pentanone 1204.55
    furfural 1636.86
    n-dodecane 56.88
    diethylene glycol 769.84
    diisopropyl ether 536.23
    tert-amyl alcohol 1442.94
    acetylacetone 1361.72
    n-hexadecane 65.04
    acetophenone 922.66
    methyl propionate 1390.86
    isopentyl acetate 803.45
    trichloroethylene 4582.93
    n-nonanol 361.93
    cyclohexanol 1229.96
    benzyl alcohol 788.73
    2-ethylhexanol 467.32
    isooctanol 303.64
    dipropyl ether 747.18
    1,2-dichlorobenzene 1064.27
    ethyl lactate 401.64
    propylene carbonate 1244.59
    n-methylformamide 1315.69
    2-pentanol 921.98
    n-pentane 276.47
    1-propoxy-2-propanol 674.42
    1-methoxy-2-propyl acetate 727.25
    2-(2-methoxypropoxy) propanol 503.63
    mesitylene 398.52
    ε-caprolactone 1527.92
    p-cymene 300.12
    epichlorohydrin 2388.26
    1,1,1-trichloroethane 2507.68
    2-aminoethanol 569.99
    morpholine-4-carbaldehyde 1646.49
    sulfolane 1560.65
    2,2,4-trimethylpentane 140.26
    2-methyltetrahydrofuran 1848.98
    n-hexyl acetate 852.36
    isooctane 89.35
    2-(2-butoxyethoxy)ethanol 694.77
    sec-butyl acetate 675.7
    tert-butyl acetate 934.81
    decalin 200.18
    glycerin 395.48
    diglyme 1511.83
    acrylic acid 887.61
    isopropyl myristate 286.57
    n-butyric acid 1450.23
    acetyl acetate 1265.8
    di(2-ethylhexyl) phthalate 232.65
    ethyl propionate 1013.59
    nitromethane 3075.86
    1,2-diethoxyethane 1150.5
    benzonitrile 1062.18
    trioctyl phosphate 189.95
    1-bromopropane 1504.26
    gamma-valerolactone 1908.79
    n-decanol 253.26
    triethyl phosphate 321.77
    4-methyl-2-pentanol 446.57
    propionitrile 1526.54
    vinylene carbonate 1278.5
    1,1,2-trichlorotrifluoroethane 1404.18
    DMS 653.83
    cumene 397.99
    2-octanol 302.35
    2-hexanone 916.38
    octyl acetate 364.45
    limonene 420.79
    1,2-dimethoxyethane 2296.55
    ethyl orthosilicate 316.74
    tributyl phosphate 251.6
    diacetone alcohol 823.45
    N,N-dimethylaniline 692.59
    acrylonitrile 1638.05
    aniline 892.32
    1,3-propanediol 915.85
    bromobenzene 1342.22
    dibromomethane 3221.78
    1,1,2,2-tetrachloroethane 3434.73
    2-methyl-cyclohexyl acetate 492.98
    tetrabutyl urea 302.69
    diisobutyl methanol 259.73
    2-phenylethanol 590.12
    styrene 776.26
    dioctyl adipate 388.79
    dimethyl sulfate 782.38
    ethyl butyrate 809.15
    methyl lactate 439.67
    butyl lactate 375.9
    diethyl carbonate 594.57
    propanediol butyl ether 476.23
    triethyl orthoformate 481.2
    p-tert-butyltoluene 283.9
    methyl 4-tert-butylbenzoate 528.5
    morpholine 2463.29
    tert-butylamine 1140.33
    n-dodecanol 191.45
    dimethoxymethane 1729.54
    ethylene carbonate 1171.64
    cyrene 490.65
    2-ethoxyethyl acetate 721.94
    2-ethylhexyl acetate 663.49
    1,2,4-trichlorobenzene 1109.54
    4-methylpyridine 1698.49
    dibutyl ether 617.53
    2,6-dimethyl-4-heptanol 259.73
    DEF 1555.51
    dimethyl isosorbide 766.25
    tetrachloroethylene 2518.69
    eugenol 490.56
    triacetin 642.86
    span 80 387.31
    1,4-butanediol 434.73
    1,1-dichloroethane 2702.14
    2-methyl-1-pentanol 854.84
    methyl formate 1367.42
    2-methyl-1-butanol 1018.77
    n-decane 101.18
    butyronitrile 1607.69
    3,7-dimethyl-1-octanol 363.45
    1-chlorooctane 373.88
    1-chlorotetradecane 138.03
    n-nonane 107.55
    undecane 71.45
    tert-butylcyclohexane 160.62
    cyclooctane 183.29
    cyclopentanol 920.58
    tetrahydropyran 2439.53
    tert-amyl methyl ether 1241.34
    2,5,8-trioxanonane 883.15
    1-hexene 702.11
    2-isopropoxyethanol 920.15
    2,2,2-trifluoroethanol 683.71
    methyl butyrate 1331.92

    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