Butanoic acid, 3-methyl-, 2-phenoxyethyl ester

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  • Identifiers

    CAS number
    58214-96-3

    Molecular formula
    C13H18O3

    SMILES
    CC(C)CC(=O)OCCOC1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 87.4%
    Sweet 62.47%
    Floral 55.18%
    Herbal 43.96%
    Honey 41.42%
    Apple 40.74%
    Rose 40.14%
    Balsamic 38.42%
    Apricot 33.35%
    Green 32.66%

     

    Flavor
    Sweet 75.43%
    Fruity 75.11%
    Bitter 52.11%
    Floral 50.48%
    Rose 42.87%
    Balsam 38.71%
    Apricot 38.49%
    Pineapple 36.41%
    Tropical 36.33%
    Peach 35.81%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.58 (neutral)

    Molecular weight
    222.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    289°C

    Flash point

    • 131.74 ˚C est.

  • Synonyms

    • 58214-96-3
    • Butanoic acid, 3-methyl-, 2-phenoxyethyl ester
    • 2-Phenoxyethyl isovalerate
    • 2-phenoxyethyl 3-methylbutanoate
    • EINECS 261-170-1
    • DTXSID2069236
    • phenoxyethyl isovalerate
    • DTXCID8042347
    • SCHEMBL14298964
    • YZUZZKHORGLGEC-UHFFFAOYSA-N
    • DB-314249
    • NS00033884

  • Applications

    Butanoic acid, 3-methyl-, 2-phenoxyethyl ester (CAS 58214-96-3) is primarily used in the fragrance industry as a fragrance ingredient/odorant, delivering fruity and green notes typical of isovalerate esters. It is often employed as an intermediate in fragrance synthesis and formulation, enabling esterification steps to build complex scent profiles. In cosmetic and personal care products, it may function as a fragrance component and odorant additive for perfumes, lotions, and shampoos. In household and industrial formulations it can serve as a solvent or carrier for fragrance oils in coatings, inks, and cleaning products. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 621.5
    methanol 841.3
    isopropanol 377.92
    water 0.64
    ethyl acetate 775.38
    n-propanol 404.13
    acetone 1688.71
    n-butanol 358.32
    acetonitrile 1134.42
    DMF 1102.0
    toluene 249.84
    isobutanol 287.28
    1,4-dioxane 778.9
    methyl acetate 708.8
    THF 1141.01
    2-butanone 818.16
    n-pentanol 275.41
    sec-butanol 329.44
    n-hexane 45.33
    ethylene glycol 119.85
    NMP 899.64
    cyclohexane 73.55
    DMSO 2412.7
    n-butyl acetate 531.36
    n-octanol 128.34
    chloroform 3038.47
    n-propyl acetate 463.9
    acetic acid 1181.49
    dichloromethane 3607.95
    cyclohexanone 1158.36
    propylene glycol 170.17
    isopropyl acetate 335.19
    DMAc 832.6
    2-ethoxyethanol 452.06
    isopentanol 299.44
    n-heptane 21.31
    ethyl formate 486.84
    1,2-dichloroethane 2091.13
    n-hexanol 248.82
    2-methoxyethanol 675.76
    isobutyl acetate 243.09
    tetrachloromethane 202.36
    n-pentyl acetate 235.14
    transcutol 1687.15
    n-heptanol 101.23
    ethylbenzene 158.87
    MIBK 317.91
    2-propoxyethanol 432.5
    tert-butanol 450.08
    MTBE 347.92
    2-butoxyethanol 221.18
    propionic acid 574.47
    o-xylene 166.6
    formic acid 290.12
    diethyl ether 497.08
    m-xylene 174.94
    p-xylene 207.54
    chlorobenzene 629.65
    dimethyl carbonate 254.88
    n-octane 10.48
    formamide 485.14
    cyclopentanone 1246.86
    2-pentanone 647.65
    anisole 362.09
    cyclopentyl methyl ether 468.53
    gamma-butyrolactone 1349.93
    1-methoxy-2-propanol 452.66
    pyridine 840.08
    3-pentanone 508.57
    furfural 1021.45
    n-dodecane 10.16
    diethylene glycol 356.94
    diisopropyl ether 104.99
    tert-amyl alcohol 353.09
    acetylacetone 744.24
    n-hexadecane 12.07
    acetophenone 388.48
    methyl propionate 548.75
    isopentyl acetate 396.0
    trichloroethylene 3455.98
    n-nonanol 109.77
    cyclohexanol 394.12
    benzyl alcohol 288.84
    2-ethylhexanol 159.41
    isooctanol 87.82
    dipropyl ether 212.88
    1,2-dichlorobenzene 604.74
    ethyl lactate 207.79
    propylene carbonate 702.98
    n-methylformamide 579.88
    2-pentanol 221.89
    n-pentane 26.2
    1-propoxy-2-propanol 330.35
    1-methoxy-2-propyl acetate 389.69
    2-(2-methoxypropoxy) propanol 299.03
    mesitylene 104.66
    ε-caprolactone 790.98
    p-cymene 97.89
    epichlorohydrin 1610.21
    1,1,1-trichloroethane 1244.87
    2-aminoethanol 233.3
    morpholine-4-carbaldehyde 722.23
    sulfolane 1619.94
    2,2,4-trimethylpentane 21.67
    2-methyltetrahydrofuran 717.48
    n-hexyl acetate 353.8
    isooctane 14.48
    2-(2-butoxyethoxy)ethanol 409.29
    sec-butyl acetate 256.35
    tert-butyl acetate 347.42
    decalin 39.14
    glycerin 228.48
    diglyme 775.28
    acrylic acid 535.84
    isopropyl myristate 130.41
    n-butyric acid 708.49
    acetyl acetate 494.72
    di(2-ethylhexyl) phthalate 134.67
    ethyl propionate 378.16
    nitromethane 1918.75
    1,2-diethoxyethane 483.11
    benzonitrile 473.36
    trioctyl phosphate 94.34
    1-bromopropane 772.89
    gamma-valerolactone 1141.22
    n-decanol 80.79
    triethyl phosphate 170.95
    4-methyl-2-pentanol 118.54
    propionitrile 535.74
    vinylene carbonate 681.98
    1,1,2-trichlorotrifluoroethane 954.67
    DMS 371.35
    cumene 107.01
    2-octanol 76.69
    2-hexanone 460.57
    octyl acetate 173.48
    limonene 141.59
    1,2-dimethoxyethane 709.58
    ethyl orthosilicate 146.79
    tributyl phosphate 141.3
    diacetone alcohol 393.98
    N,N-dimethylaniline 219.62
    acrylonitrile 763.57
    aniline 354.52
    1,3-propanediol 321.88
    bromobenzene 699.58
    dibromomethane 2225.6
    1,1,2,2-tetrachloroethane 2592.14
    2-methyl-cyclohexyl acetate 259.42
    tetrabutyl urea 174.66
    diisobutyl methanol 91.6
    2-phenylethanol 254.58
    styrene 227.72
    dioctyl adipate 225.35
    dimethyl sulfate 441.25
    ethyl butyrate 343.5
    methyl lactate 257.41
    butyl lactate 228.3
    diethyl carbonate 263.06
    propanediol butyl ether 279.47
    triethyl orthoformate 210.24
    p-tert-butyltoluene 87.42
    methyl 4-tert-butylbenzoate 270.67
    morpholine 884.02
    tert-butylamine 251.1
    n-dodecanol 63.15
    dimethoxymethane 538.44
    ethylene carbonate 542.46
    cyrene 289.87
    2-ethoxyethyl acetate 356.18
    2-ethylhexyl acetate 292.04
    1,2,4-trichlorobenzene 649.44
    4-methylpyridine 734.57
    dibutyl ether 223.04
    2,6-dimethyl-4-heptanol 91.6
    DEF 589.48
    dimethyl isosorbide 481.08
    tetrachloroethylene 1352.75
    eugenol 270.75
    triacetin 410.33
    span 80 246.74
    1,4-butanediol 163.37
    1,1-dichloroethane 1683.59
    2-methyl-1-pentanol 251.83
    methyl formate 536.39
    2-methyl-1-butanol 288.82
    n-decane 17.82
    butyronitrile 533.85
    3,7-dimethyl-1-octanol 146.87
    1-chlorooctane 116.66
    1-chlorotetradecane 41.84
    n-nonane 17.83
    undecane 12.7
    tert-butylcyclohexane 32.09
    cyclooctane 19.33
    cyclopentanol 403.2
    tetrahydropyran 800.43
    tert-amyl methyl ether 254.27
    2,5,8-trioxanonane 513.26
    1-hexene 209.81
    2-isopropoxyethanol 297.92
    2,2,2-trifluoroethanol 339.62
    methyl butyrate 552.78

    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