3-Phenylpropyl valerate

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  • Identifiers

    CAS number
    5451-88-7

    Molecular formula
    C14H20O2

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

  • Odor profile

    Fragrance
    Fruity 90.37%
    Sweet 70.32%
    Floral 66.8%
    Balsamic 51.67%
    Rose 49.14%
    Apricot 41.86%
    Honey 40.98%
    Pineapple 40.39%
    Apple 39.85%
    Herbal 37.99%

     

    Flavor
    Fruity 60.88%
    Green 57.7%
    Rose 52.63%
    Balsam 50.79%
    Floral 48.01%
    Sweet 46.96%
    Waxy 42.93%
    Honey 41.84%
    Wine 34.11%
    Pineapple 33.9%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.28 (neutral)

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    285°C

    Flash point

    • 136.15 ˚C est.

  • Synonyms

    • 3-Phenylpropyl valerate
    • 5451-88-7
    • 3-Phenylpropyl pentanoate
    • Valeric acid, 3-phenylpropyl ester
    • Pentanoic acid, 3-phenylpropyl ester
    • UNII-8528917KSG
    • EINECS 226-690-5
    • NSC-21873
    • 8528917KSG
    • DTXSID60202927
    • NSC 21873
    • 1-PROPANOL, 3-PHENYL-, VALERATE
    • 3-Phenylpropyl pentanoate #
    • SCHEMBL3506216
    • 3-phenylprop-1-yl n-pentanoate
    • DTXCID90125418
    • NSC21873
    • AKOS017089931
    • NS00033110
    • Q27269578
    • 226-690-5

  • Applications

    3-Phenylpropyl valerate (CAS 5451-88-7) is primarily used in fragrance chemistry and cosmetics as a fragrance ingredient and a fixative, helping to extend and stabilize aroma in perfumes, scented personal-care products, and other formulations. It can also be used as an additive or light solvent in household and cleaning products to support fragrance delivery and formulation compatibility. In plastics and coatings, it may be evaluated as a plasticizer or processing aid for polymer formulations. Additionally, it can serve as an intermediate in the synthesis of more complex aroma compounds for the fragrance industry. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1724.24
    methanol 2595.79
    isopropanol 877.72
    water 0.2
    ethyl acetate 1609.32
    n-propanol 1098.83
    acetone 2306.82
    n-butanol 944.84
    acetonitrile 1834.32
    DMF 2079.93
    toluene 537.6
    isobutanol 672.24
    1,4-dioxane 1941.49
    methyl acetate 1185.02
    THF 1481.53
    2-butanone 1396.2
    n-pentanol 704.85
    sec-butanol 656.43
    n-hexane 82.1
    ethylene glycol 146.97
    NMP 994.29
    cyclohexane 130.76
    DMSO 2671.15
    n-butyl acetate 1133.99
    n-octanol 215.9
    chloroform 3618.64
    n-propyl acetate 1026.96
    acetic acid 1101.65
    dichloromethane 4305.69
    cyclohexanone 1697.45
    propylene glycol 220.08
    isopropyl acetate 815.72
    DMAc 1383.9
    2-ethoxyethanol 943.76
    isopentanol 718.28
    n-heptane 37.18
    ethyl formate 805.13
    1,2-dichloroethane 2868.32
    n-hexanol 622.12
    2-methoxyethanol 1257.07
    isobutyl acetate 580.32
    tetrachloromethane 285.44
    n-pentyl acetate 487.45
    transcutol 3160.25
    n-heptanol 209.44
    ethylbenzene 322.1
    MIBK 606.92
    2-propoxyethanol 929.21
    tert-butanol 834.81
    MTBE 935.1
    2-butoxyethanol 458.97
    propionic acid 728.34
    o-xylene 289.75
    formic acid 264.24
    diethyl ether 1449.68
    m-xylene 309.65
    p-xylene 370.82
    chlorobenzene 925.75
    dimethyl carbonate 339.8
    n-octane 20.3
    formamide 490.14
    cyclopentanone 1475.7
    2-pentanone 1180.43
    anisole 703.03
    cyclopentyl methyl ether 717.28
    gamma-butyrolactone 1432.17
    1-methoxy-2-propanol 811.32
    pyridine 1699.93
    3-pentanone 792.89
    furfural 1241.04
    n-dodecane 20.09
    diethylene glycol 564.92
    diisopropyl ether 247.79
    tert-amyl alcohol 636.68
    acetylacetone 1105.01
    n-hexadecane 23.5
    acetophenone 641.83
    methyl propionate 886.57
    isopentyl acetate 830.09
    trichloroethylene 4018.73
    n-nonanol 192.15
    cyclohexanol 649.55
    benzyl alcohol 521.8
    2-ethylhexanol 335.49
    isooctanol 184.88
    dipropyl ether 479.4
    1,2-dichlorobenzene 817.08
    ethyl lactate 297.22
    propylene carbonate 833.31
    n-methylformamide 919.15
    2-pentanol 510.4
    n-pentane 46.71
    1-propoxy-2-propanol 621.21
    1-methoxy-2-propyl acetate 697.86
    2-(2-methoxypropoxy) propanol 461.34
    mesitylene 189.68
    ε-caprolactone 1197.75
    p-cymene 148.76
    epichlorohydrin 2090.5
    1,1,1-trichloroethane 1596.03
    2-aminoethanol 403.1
    morpholine-4-carbaldehyde 1101.05
    sulfolane 1449.36
    2,2,4-trimethylpentane 33.63
    2-methyltetrahydrofuran 1071.64
    n-hexyl acetate 603.78
    isooctane 27.36
    2-(2-butoxyethoxy)ethanol 692.32
    sec-butyl acetate 585.66
    tert-butyl acetate 681.27
    decalin 76.32
    glycerin 262.12
    diglyme 1372.04
    acrylic acid 539.6
    isopropyl myristate 213.45
    n-butyric acid 1205.19
    acetyl acetate 770.93
    di(2-ethylhexyl) phthalate 192.28
    ethyl propionate 720.39
    nitromethane 2000.57
    1,2-diethoxyethane 1143.34
    benzonitrile 748.05
    trioctyl phosphate 130.98
    1-bromopropane 1356.77
    gamma-valerolactone 1651.81
    n-decanol 139.8
    triethyl phosphate 237.4
    4-methyl-2-pentanol 256.15
    propionitrile 1081.85
    vinylene carbonate 819.1
    1,1,2-trichlorotrifluoroethane 1041.65
    DMS 508.82
    cumene 195.04
    2-octanol 151.34
    2-hexanone 919.21
    octyl acetate 269.06
    limonene 227.91
    1,2-dimethoxyethane 1635.17
    ethyl orthosilicate 227.55
    tributyl phosphate 193.36
    diacetone alcohol 600.76
    N,N-dimethylaniline 384.97
    acrylonitrile 1269.11
    aniline 637.1
    1,3-propanediol 633.58
    bromobenzene 1064.47
    dibromomethane 2587.18
    1,1,2,2-tetrachloroethane 3111.16
    2-methyl-cyclohexyl acetate 405.06
    tetrabutyl urea 254.23
    diisobutyl methanol 173.21
    2-phenylethanol 448.98
    styrene 511.68
    dioctyl adipate 316.55
    dimethyl sulfate 469.67
    ethyl butyrate 652.45
    methyl lactate 306.01
    butyl lactate 351.31
    diethyl carbonate 421.81
    propanediol butyl ether 400.59
    triethyl orthoformate 380.46
    p-tert-butyltoluene 134.9
    methyl 4-tert-butylbenzoate 380.38
    morpholine 2101.11
    tert-butylamine 471.21
    n-dodecanol 106.34
    dimethoxymethane 1103.7
    ethylene carbonate 738.72
    cyrene 354.01
    2-ethoxyethyl acetate 681.97
    2-ethylhexyl acetate 600.91
    1,2,4-trichlorobenzene 853.13
    4-methylpyridine 1427.47
    dibutyl ether 456.76
    2,6-dimethyl-4-heptanol 173.21
    DEF 1177.89
    dimethyl isosorbide 667.28
    tetrachloroethylene 1825.32
    eugenol 424.96
    triacetin 542.25
    span 80 372.49
    1,4-butanediol 286.24
    1,1-dichloroethane 2207.26
    2-methyl-1-pentanol 562.8
    methyl formate 635.1
    2-methyl-1-butanol 651.36
    n-decane 33.68
    butyronitrile 1185.14
    3,7-dimethyl-1-octanol 239.96
    1-chlorooctane 195.03
    1-chlorotetradecane 72.49
    n-nonane 31.47
    undecane 24.86
    tert-butylcyclohexane 65.55
    cyclooctane 30.45
    cyclopentanol 516.42
    tetrahydropyran 1762.99
    tert-amyl methyl ether 527.04
    2,5,8-trioxanonane 844.51
    1-hexene 520.93
    2-isopropoxyethanol 632.3
    2,2,2-trifluoroethanol 241.3
    methyl butyrate 1101.52

    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