Ethyl 2,2-dimethyl-3-phenylpropanoate

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  • Identifiers

    CAS number
    94800-92-7

    Molecular formula
    C13H18O2

    SMILES
    CCOC(=O)C(C)(C)CC1=CC=CC=C1

  • Odor profile

    Fragrance
    Floral 84.13%
    Fruity 66.35%
    Green 50.07%
    Rose 44.18%
    Sweet 43.79%
    Spicy 39.41%
    Tropical 37.37%
    Honey 36.78%
    Herbal 36.64%
    Balsamic 34.54%

     

    Flavor
    Fruity 70.01%
    Floral 58.3%
    Green 55.07%
    Sweet 51.98%
    Rose 50.9%
    Bitter 43.61%
    Tropical 36.66%
    Herbal 33.12%
    Balsam 30.45%
    Jasmin 29.36%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.38 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    247°C

    Flash point

    • 112.79 ˚C est.

  • Synonyms

    • ethyl 2,2-dimethyl-3-phenylpropanoate
    • 94800-92-7
    • ETHYL 2,2-DIMETHYL-3-PHENYLPROPIONATE
    • DTXSID90405540
    • Ethyl2,2-dimethyl-3-phenylpropanoate
    • ETHYL2,2-DIMETHYL-3-PHENYLPROPIONATE
    • SCHEMBL1492859
    • DTXCID60356393
    • AKOS015998877

  • Applications

    Ethyl 2,2-dimethyl-3-phenylpropanoate is commonly used as a fragrance ingredient and odorant, and as an intermediate in aroma-chemical synthesis. In cosmetics and personal care, it can be incorporated to impart or stabilize a fragrance. In household products, it may be added to cleaners, detergents, and air fresheners to deliver a desired scent. In industrial manufacturing, it can serve as a building block for specialty chemicals and for further transformations toward aroma-related compounds. In coatings, inks, and adhesives, it may be used as a fragrance additive or component of scented formulations. In polymers and plastics, it can be explored as a building block for aroma-related additives or as an intermediate in scent-enabled polymer formulations. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2073.96
    methanol 2672.2
    isopropanol 1746.97
    water 3.49
    ethyl acetate 2636.23
    n-propanol 1734.56
    acetone 3379.65
    n-butanol 1696.95
    acetonitrile 2988.28
    DMF 3845.2
    toluene 1176.61
    isobutanol 1560.25
    1,4-dioxane 2665.36
    methyl acetate 2215.38
    THF 2605.63
    2-butanone 2401.19
    n-pentanol 1199.24
    sec-butanol 1526.72
    n-hexane 355.44
    ethylene glycol 309.53
    NMP 1875.38
    cyclohexane 388.06
    DMSO 1677.73
    n-butyl acetate 1907.41
    n-octanol 749.81
    chloroform 6210.86
    n-propyl acetate 1551.36
    acetic acid 1684.51
    dichloromethane 5480.87
    cyclohexanone 2802.7
    propylene glycol 409.46
    isopropyl acetate 1638.94
    DMAc 2431.27
    2-ethoxyethanol 1533.54
    isopentanol 1638.33
    n-heptane 143.72
    ethyl formate 1718.57
    1,2-dichloroethane 3421.48
    n-hexanol 1319.34
    2-methoxyethanol 2159.52
    isobutyl acetate 1015.14
    tetrachloromethane 868.55
    n-pentyl acetate 1010.57
    transcutol 3250.42
    n-heptanol 622.85
    ethylbenzene 808.14
    MIBK 1396.61
    2-propoxyethanol 1718.55
    tert-butanol 2055.32
    MTBE 2322.54
    2-butoxyethanol 1013.37
    propionic acid 1235.77
    o-xylene 754.51
    formic acid 572.56
    diethyl ether 2586.52
    m-xylene 844.55
    p-xylene 958.64
    chlorobenzene 1654.1
    dimethyl carbonate 900.84
    n-octane 88.87
    formamide 908.98
    cyclopentanone 2555.53
    2-pentanone 2345.98
    anisole 1495.04
    cyclopentyl methyl ether 1514.02
    gamma-butyrolactone 2675.3
    1-methoxy-2-propanol 1554.41
    pyridine 2052.69
    3-pentanone 1655.69
    furfural 2113.46
    n-dodecane 66.35
    diethylene glycol 1025.08
    diisopropyl ether 739.39
    tert-amyl alcohol 1674.83
    acetylacetone 2001.52
    n-hexadecane 76.5
    acetophenone 1276.01
    methyl propionate 1694.97
    isopentyl acetate 1593.09
    trichloroethylene 6098.59
    n-nonanol 583.15
    cyclohexanol 1347.46
    benzyl alcohol 988.34
    2-ethylhexanol 751.48
    isooctanol 521.8
    dipropyl ether 913.36
    1,2-dichlorobenzene 1502.66
    ethyl lactate 563.93
    propylene carbonate 1703.85
    n-methylformamide 1808.93
    2-pentanol 1304.69
    n-pentane 253.44
    1-propoxy-2-propanol 1137.32
    1-methoxy-2-propyl acetate 1273.19
    2-(2-methoxypropoxy) propanol 705.51
    mesitylene 527.19
    ε-caprolactone 2115.76
    p-cymene 378.52
    epichlorohydrin 3242.14
    1,1,1-trichloroethane 3354.56
    2-aminoethanol 713.88
    morpholine-4-carbaldehyde 2181.75
    sulfolane 2227.7
    2,2,4-trimethylpentane 147.49
    2-methyltetrahydrofuran 2196.26
    n-hexyl acetate 1502.69
    isooctane 116.63
    2-(2-butoxyethoxy)ethanol 1064.75
    sec-butyl acetate 1079.83
    tert-butyl acetate 1504.13
    decalin 215.73
    glycerin 498.7
    diglyme 2017.29
    acrylic acid 1067.79
    isopropyl myristate 449.9
    n-butyric acid 2078.05
    acetyl acetate 1478.16
    di(2-ethylhexyl) phthalate 366.3
    ethyl propionate 1267.64
    nitromethane 3112.2
    1,2-diethoxyethane 1492.58
    benzonitrile 1503.18
    trioctyl phosphate 287.87
    1-bromopropane 1953.7
    gamma-valerolactone 2936.83
    n-decanol 397.59
    triethyl phosphate 405.54
    4-methyl-2-pentanol 760.12
    propionitrile 2158.8
    vinylene carbonate 1696.96
    1,1,2-trichlorotrifluoroethane 1799.86
    DMS 1004.83
    cumene 515.8
    2-octanol 494.84
    2-hexanone 1468.66
    octyl acetate 596.97
    limonene 536.32
    1,2-dimethoxyethane 2502.89
    ethyl orthosilicate 406.79
    tributyl phosphate 390.25
    diacetone alcohol 1246.59
    N,N-dimethylaniline 920.54
    acrylonitrile 2216.35
    aniline 1085.76
    1,3-propanediol 1172.68
    bromobenzene 1854.2
    dibromomethane 3518.68
    1,1,2,2-tetrachloroethane 4588.08
    2-methyl-cyclohexyl acetate 713.4
    tetrabutyl urea 451.22
    diisobutyl methanol 393.24
    2-phenylethanol 895.99
    styrene 1010.02
    dioctyl adipate 552.86
    dimethyl sulfate 1091.03
    ethyl butyrate 1158.1
    methyl lactate 624.81
    butyl lactate 670.34
    diethyl carbonate 769.39
    propanediol butyl ether 864.75
    triethyl orthoformate 653.71
    p-tert-butyltoluene 369.43
    methyl 4-tert-butylbenzoate 802.48
    morpholine 2571.92
    tert-butylamine 1307.66
    n-dodecanol 281.55
    dimethoxymethane 2159.22
    ethylene carbonate 1542.82
    cyrene 656.81
    2-ethoxyethyl acetate 1130.4
    2-ethylhexyl acetate 1173.22
    1,2,4-trichlorobenzene 1514.97
    4-methylpyridine 2406.33
    dibutyl ether 917.51
    2,6-dimethyl-4-heptanol 393.24
    DEF 2378.61
    dimethyl isosorbide 1118.71
    tetrachloroethylene 2983.23
    eugenol 741.72
    triacetin 943.08
    span 80 630.46
    1,4-butanediol 556.55
    1,1-dichloroethane 3825.39
    2-methyl-1-pentanol 1187.51
    methyl formate 1602.47
    2-methyl-1-butanol 1503.21
    n-decane 122.47
    butyronitrile 2459.37
    3,7-dimethyl-1-octanol 612.36
    1-chlorooctane 580.3
    1-chlorotetradecane 189.33
    n-nonane 127.34
    undecane 85.98
    tert-butylcyclohexane 209.28
    cyclooctane 129.9
    cyclopentanol 1106.07
    tetrahydropyran 2547.71
    tert-amyl methyl ether 1539.16
    2,5,8-trioxanonane 1146.82
    1-hexene 1090.24
    2-isopropoxyethanol 1160.86
    2,2,2-trifluoroethanol 635.85
    methyl butyrate 1783.79

    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