3-Phenylpropyl isovalerate

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  • Identifiers

    CAS number
    5452-07-3

    Molecular formula
    C14H20O2

    SMILES
    CC(C)CC(=O)OCCCC1=CC=CC=C1

  • Odor profile

    Fruity 93.31%
    Sweet 74.58%
    Floral 64.69%
    Balsamic 52.85%
    Apple 51.97%
    Rose 48.13%
    Herbal 47.26%
    Apricot 45.73%
    Spicy 44.07%
    Green 43.8%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.49 (neutral)

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 280.00 to 285.00 °C. @ 760.00 mm Hg

    Flash point est.
    128.02 ˚C

    Solubility expt.

    • very slightly
    • insoluble in water; soluble in oils
    • miscible (in ethanol)

  • Synonyms

    • 3-Phenylpropyl isovalerate
    • 3-Phenylpropyl 3-methylbutanoate
    • 5452-07-3
    • Hydrocinnamyl isovalerate
    • 3-Phenylpropyl isopentanoate
    • Butanoic acid, 3-methyl-, 3-phenylpropyl ester
    • 9UT5Q9TKW9
    • FEMA No. 2899
    • Hydrocinnamyl 3-methylbutanoate
    • NSC-21901
    • Isovaleric acid, 3-phenylpropyl ester
    • 3-Phenylpropyl isovalerianate
    • DTXSID50202931
    • EINECS 226-692-6
    • NSC 21901
    • Phenylpropyl 3-methylbutanoate, beta-
    • 3-PHENYLPROPYL ISOVALERATE [FHFI]
    • UNII-9UT5Q9TKW9
    • SCHEMBL872830
    • FEMA 2899
    • DTXCID80125422
    • CHEBI:191497
    • 3-Phenylpropyl-beta-methylbutyrate
    • 3-Phenylpropyl 3-methylbutanoate #
    • NSC21901
    • 3-Phenylpropyl isovalerate, >=99%
    • AKOS017090012
    • NS00044465
    • Q27273248
    • 226-692-6

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1781.27
    methanol 2094.13
    isopropanol 1304.76
    water 0.44
    ethyl acetate 1283.35
    n-propanol 1240.45
    acetone 2677.3
    n-butanol 1101.97
    acetonitrile 1753.0
    DMF 1749.02
    toluene 450.01
    isobutanol 942.88
    1,4-dioxane 1750.62
    methyl acetate 978.11
    THF 2116.83
    2-butanone 1397.86
    n-pentanol 774.58
    sec-butanol 953.26
    n-hexane 182.6
    ethylene glycol 158.12
    NMP 1171.57
    cyclohexane 209.9
    DMSO 2103.59
    n-butyl acetate 945.71
    n-octanol 316.76
    chloroform 4193.49
    n-propyl acetate 811.26
    acetic acid 1320.53
    dichloromethane 3736.72
    cyclohexanone 2054.58
    propylene glycol 311.06
    isopropyl acetate 706.35
    DMAc 1029.99
    2-ethoxyethanol 736.39
    isopentanol 856.44
    n-heptane 59.2
    ethyl formate 744.76
    1,2-dichloroethane 2403.6
    n-hexanol 726.14
    2-methoxyethanol 1182.0
    isobutyl acetate 497.11
    tetrachloromethane 310.58
    n-pentyl acetate 443.58
    transcutol 2656.17
    n-heptanol 272.93
    ethylbenzene 293.4
    MIBK 658.89
    2-propoxyethanol 952.13
    tert-butanol 1159.48
    MTBE 1003.33
    2-butoxyethanol 476.89
    propionic acid 876.27
    o-xylene 265.21
    formic acid 262.8
    diethyl ether 1347.69
    m-xylene 302.37
    p-xylene 366.42
    chlorobenzene 906.29
    dimethyl carbonate 308.91
    n-octane 31.12
    formamide 408.18
    cyclopentanone 1809.13
    2-pentanone 1282.98
    anisole 592.11
    cyclopentyl methyl ether 915.41
    gamma-butyrolactone 1704.47
    1-methoxy-2-propanol 897.35
    pyridine 1304.52
    3-pentanone 783.82
    furfural 1244.9
    n-dodecane 26.12
    diethylene glycol 583.23
    diisopropyl ether 292.95
    tert-amyl alcohol 815.41
    acetylacetone 1051.41
    n-hexadecane 31.07
    acetophenone 527.34
    methyl propionate 769.4
    isopentyl acetate 762.52
    trichloroethylene 3621.03
    n-nonanol 256.87
    cyclohexanol 910.12
    benzyl alcohol 478.63
    2-ethylhexanol 373.08
    isooctanol 233.91
    dipropyl ether 500.54
    1,2-dichlorobenzene 804.47
    ethyl lactate 300.3
    propylene carbonate 965.85
    n-methylformamide 787.42
    2-pentanol 710.01
    n-pentane 97.24
    1-propoxy-2-propanol 687.56
    1-methoxy-2-propyl acetate 658.85
    2-(2-methoxypropoxy) propanol 458.82
    mesitylene 199.64
    ε-caprolactone 1303.78
    p-cymene 155.91
    epichlorohydrin 2118.0
    1,1,1-trichloroethane 1672.68
    2-aminoethanol 428.79
    morpholine-4-carbaldehyde 1080.16
    sulfolane 1791.43
    2,2,4-trimethylpentane 50.81
    2-methyltetrahydrofuran 1417.25
    n-hexyl acetate 667.97
    isooctane 42.95
    2-(2-butoxyethoxy)ethanol 700.0
    sec-butyl acetate 474.79
    tert-butyl acetate 673.83
    decalin 91.03
    glycerin 321.9
    diglyme 1209.62
    acrylic acid 639.27
    isopropyl myristate 235.21
    n-butyric acid 1375.91
    acetyl acetate 640.76
    di(2-ethylhexyl) phthalate 216.21
    ethyl propionate 577.92
    nitromethane 1810.0
    1,2-diethoxyethane 871.69
    benzonitrile 692.51
    trioctyl phosphate 157.19
    1-bromopropane 1318.62
    gamma-valerolactone 1856.76
    n-decanol 182.98
    triethyl phosphate 220.85
    4-methyl-2-pentanol 329.97
    propionitrile 1018.61
    vinylene carbonate 900.66
    1,1,2-trichlorotrifluoroethane 1150.45
    DMS 482.36
    cumene 195.64
    2-octanol 203.89
    2-hexanone 916.28
    octyl acetate 313.57
    limonene 241.25
    1,2-dimethoxyethane 1358.12
    ethyl orthosilicate 211.39
    tributyl phosphate 217.15
    diacetone alcohol 676.22
    N,N-dimethylaniline 345.66
    acrylonitrile 1060.08
    aniline 579.23
    1,3-propanediol 666.76
    bromobenzene 977.49
    dibromomethane 2499.93
    1,1,2,2-tetrachloroethane 3169.51
    2-methyl-cyclohexyl acetate 409.27
    tetrabutyl urea 269.09
    diisobutyl methanol 205.43
    2-phenylethanol 451.59
    styrene 392.34
    dioctyl adipate 344.4
    dimethyl sulfate 462.72
    ethyl butyrate 549.95
    methyl lactate 350.25
    butyl lactate 373.41
    diethyl carbonate 367.32
    propanediol butyl ether 489.25
    triethyl orthoformate 345.6
    p-tert-butyltoluene 145.84
    methyl 4-tert-butylbenzoate 397.57
    morpholine 1907.78
    tert-butylamine 677.85
    n-dodecanol 140.83
    dimethoxymethane 940.7
    ethylene carbonate 771.22
    cyrene 391.57
    2-ethoxyethyl acetate 563.34
    2-ethylhexyl acetate 540.91
    1,2,4-trichlorobenzene 831.81
    4-methylpyridine 1161.53
    dibutyl ether 495.39
    2,6-dimethyl-4-heptanol 205.43
    DEF 981.71
    dimethyl isosorbide 696.48
    tetrachloroethylene 1752.34
    eugenol 410.52
    triacetin 544.08
    span 80 419.55
    1,4-butanediol 300.47
    1,1-dichloroethane 2324.26
    2-methyl-1-pentanol 613.9
    methyl formate 647.63
    2-methyl-1-butanol 781.4
    n-decane 47.22
    butyronitrile 1192.16
    3,7-dimethyl-1-octanol 309.95
    1-chlorooctane 251.58
    1-chlorotetradecane 90.08
    n-nonane 48.22
    undecane 33.71
    tert-butylcyclohexane 82.26
    cyclooctane 51.95
    cyclopentanol 827.97
    tetrahydropyran 1883.52
    tert-amyl methyl ether 581.41
    2,5,8-trioxanonane 753.02
    1-hexene 717.64
    2-isopropoxyethanol 543.41
    2,2,2-trifluoroethanol 331.48
    methyl butyrate 884.35

    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