3-Phenylallyl heptanoate

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  • Identifiers

    CAS number
    71607-52-8

    Molecular formula
    C16H22O2

    SMILES
    CCCCCCC(=O)OC/C=C/C1=CC=CC=C1

  • Odor profile

    Fruity 66.64%
    Green 66.26%
    Balsamic 61.65%
    Floral 59.55%
    Sweet 56.75%
    Herbal 53.79%
    Waxy 44.9%
    Winey 42.76%
    Rose 42.2%
    Oily 38.2%

    Scent© AI

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    7.24 (neutral)

    Molecular weight
    246.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    326°C

    Flash point est.
    163.92 ˚C

  • Synonyms

    • Cinnamyl heptanoate
    • 3-Phenylallyl heptanoate
    • 71607-52-8
    • EINECS 275-693-8
    • NS00062844

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1392.71
    methanol 1821.0
    isopropanol 664.31
    water 0.12
    ethyl acetate 2481.41
    n-propanol 971.1
    acetone 4172.75
    n-butanol 809.38
    acetonitrile 2102.35
    DMF 4486.23
    toluene 1076.33
    isobutanol 657.79
    1,4-dioxane 1856.71
    methyl acetate 1803.56
    THF 2547.44
    2-butanone 2454.74
    n-pentanol 583.91
    sec-butanol 692.18
    n-hexane 91.28
    ethylene glycol 140.24
    NMP 2796.4
    cyclohexane 139.08
    DMSO 6552.78
    n-butyl acetate 1203.58
    n-octanol 148.7
    chloroform 5111.89
    n-propyl acetate 1322.16
    acetic acid 1114.49
    dichloromethane 7313.42
    cyclohexanone 2771.99
    propylene glycol 247.93
    isopropyl acetate 1178.02
    DMAc 3050.18
    2-ethoxyethanol 984.07
    isopentanol 661.54
    n-heptane 30.8
    ethyl formate 844.9
    1,2-dichloroethane 5894.64
    n-hexanol 460.07
    2-methoxyethanol 1520.98
    isobutyl acetate 695.82
    tetrachloromethane 432.55
    n-pentyl acetate 607.17
    transcutol 4792.45
    n-heptanol 170.93
    ethylbenzene 431.4
    MIBK 936.89
    2-propoxyethanol 923.06
    tert-butanol 742.68
    MTBE 1294.26
    2-butoxyethanol 471.75
    propionic acid 871.35
    o-xylene 475.79
    formic acid 298.49
    diethyl ether 1905.17
    m-xylene 515.87
    p-xylene 471.72
    chlorobenzene 1593.15
    dimethyl carbonate 795.29
    n-octane 13.1
    formamide 808.44
    cyclopentanone 3189.26
    2-pentanone 2068.67
    anisole 1004.71
    cyclopentyl methyl ether 1543.68
    gamma-butyrolactone 2998.91
    1-methoxy-2-propanol 1115.84
    pyridine 2674.42
    3-pentanone 1686.18
    furfural 2054.9
    n-dodecane 10.86
    diethylene glycol 587.39
    diisopropyl ether 354.5
    tert-amyl alcohol 708.52
    acetylacetone 2221.18
    n-hexadecane 13.37
    acetophenone 943.74
    methyl propionate 1980.77
    isopentyl acetate 976.35
    trichloroethylene 8444.49
    n-nonanol 140.67
    cyclohexanol 765.6
    benzyl alcohol 630.19
    2-ethylhexanol 289.36
    isooctanol 158.17
    dipropyl ether 512.91
    1,2-dichlorobenzene 1393.94
    ethyl lactate 376.06
    propylene carbonate 1345.55
    n-methylformamide 1658.55
    2-pentanol 531.63
    n-pentane 58.16
    1-propoxy-2-propanol 655.18
    1-methoxy-2-propyl acetate 985.65
    2-(2-methoxypropoxy) propanol 534.89
    mesitylene 276.03
    ε-caprolactone 1877.52
    p-cymene 164.61
    epichlorohydrin 4302.12
    1,1,1-trichloroethane 2849.01
    2-aminoethanol 405.81
    morpholine-4-carbaldehyde 1912.93
    sulfolane 3903.81
    2,2,4-trimethylpentane 45.39
    2-methyltetrahydrofuran 1973.63
    n-hexyl acetate 728.57
    isooctane 31.4
    2-(2-butoxyethoxy)ethanol 797.84
    sec-butyl acetate 778.69
    tert-butyl acetate 1065.94
    decalin 87.03
    glycerin 313.07
    diglyme 1711.83
    acrylic acid 725.81
    isopropyl myristate 221.0
    n-butyric acid 1324.23
    acetyl acetate 1082.18
    di(2-ethylhexyl) phthalate 216.66
    ethyl propionate 1126.56
    nitromethane 3314.63
    1,2-diethoxyethane 1522.46
    benzonitrile 967.38
    trioctyl phosphate 139.93
    1-bromopropane 2353.46
    gamma-valerolactone 2891.45
    n-decanol 101.04
    triethyl phosphate 308.03
    4-methyl-2-pentanol 257.65
    propionitrile 1197.02
    vinylene carbonate 1171.5
    1,1,2-trichlorotrifluoroethane 2029.94
    DMS 833.23
    cumene 222.39
    2-octanol 118.78
    2-hexanone 1240.82
    octyl acetate 277.73
    limonene 268.64
    1,2-dimethoxyethane 1633.38
    ethyl orthosilicate 289.29
    tributyl phosphate 229.24
    diacetone alcohol 906.67
    N,N-dimethylaniline 554.6
    acrylonitrile 1606.82
    aniline 1130.67
    1,3-propanediol 549.85
    bromobenzene 1942.54
    dibromomethane 4265.84
    1,1,2,2-tetrachloroethane 6231.2
    2-methyl-cyclohexyl acetate 491.48
    tetrabutyl urea 305.74
    diisobutyl methanol 161.7
    2-phenylethanol 497.8
    styrene 718.6
    dioctyl adipate 373.89
    dimethyl sulfate 1297.22
    ethyl butyrate 782.22
    methyl lactate 542.02
    butyl lactate 435.03
    diethyl carbonate 501.79
    propanediol butyl ether 453.94
    triethyl orthoformate 436.04
    p-tert-butyltoluene 151.73
    methyl 4-tert-butylbenzoate 478.27
    morpholine 2477.56
    tert-butylamine 463.44
    n-dodecanol 75.84
    dimethoxymethane 2113.67
    ethylene carbonate 984.85
    cyrene 484.17
    2-ethoxyethyl acetate 1012.1
    2-ethylhexyl acetate 746.91
    1,2,4-trichlorobenzene 1649.24
    4-methylpyridine 2481.46
    dibutyl ether 442.33
    2,6-dimethyl-4-heptanol 161.7
    DEF 2398.47
    dimethyl isosorbide 953.07
    tetrachloroethylene 3220.05
    eugenol 491.77
    triacetin 724.8
    span 80 415.98
    1,4-butanediol 249.02
    1,1-dichloroethane 4034.88
    2-methyl-1-pentanol 544.08
    methyl formate 1010.95
    2-methyl-1-butanol 722.27
    n-decane 19.12
    butyronitrile 1196.9
    3,7-dimethyl-1-octanol 206.3
    1-chlorooctane 164.93
    1-chlorotetradecane 54.9
    n-nonane 18.29
    undecane 13.73
    tert-butylcyclohexane 65.67
    cyclooctane 33.94
    cyclopentanol 713.93
    tetrahydropyran 2207.88
    tert-amyl methyl ether 893.29
    2,5,8-trioxanonane 975.88
    1-hexene 515.44
    2-isopropoxyethanol 681.48
    2,2,2-trifluoroethanol 334.41
    methyl butyrate 1559.85

    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

Botanical

Name CAS Botanical Proportion
Wartara (India) 3 seed Zanthoxylum armatum DC. (Z. alatum Roxb.), fam Rutaceae 0.4%