Hexanoic acid, 3-phenyl-2-propenyl ester

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  • Identifiers

    CAS number
    6994-20-3

    Molecular formula
    C15H20O2

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

    Retention indicies (RI)

    • Carbowax: 2445.0

  • Odor profile

    Fruity 76.99%
    Green 68.0%
    Balsamic 64.81%
    Sweet 63.69%
    Floral 60.93%
    Herbal 49.98%
    Rose 41.97%
    Spicy 41.89%
    Apple 41.65%
    Waxy 41.61%

    Scent© AI

  • Properties

    XLogP3-AA
    4.2

    Molecular weight
    232.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    312°C

    Flash point est.
    156.82 ˚C

  • Synonyms

    • Hexanoic acid, 3-phenyl-2-propenyl ester
    • 6994-20-3
    • CINNAMYL HEXANOATE
    • [(E)-3-phenylprop-2-enyl] hexanoate
    • cinnamyl caproate
    • Cinnamyl n-hexanoate
    • NSC53971
    • NSC-53971
    • (2E)-3-Phenyl-2-propenyl hexanoate #
    • Q63392106
    • 615-038-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1546.03
    methanol 2084.12
    isopropanol 638.36
    water 0.16
    ethyl acetate 1906.34
    n-propanol 888.69
    acetone 2737.4
    n-butanol 744.37
    acetonitrile 1705.65
    DMF 2673.74
    toluene 660.91
    isobutanol 547.76
    1,4-dioxane 1522.03
    methyl acetate 1301.9
    THF 1747.34
    2-butanone 1574.85
    n-pentanol 506.95
    sec-butanol 544.93
    n-hexane 54.78
    ethylene glycol 132.41
    NMP 1479.69
    cyclohexane 99.1
    DMSO 3457.06
    n-butyl acetate 888.43
    n-octanol 128.44
    chloroform 3537.51
    n-propyl acetate 908.25
    acetic acid 979.93
    dichloromethane 4859.17
    cyclohexanone 1710.34
    propylene glycol 217.96
    isopropyl acetate 843.5
    DMAc 1868.71
    2-ethoxyethanol 754.68
    isopentanol 565.03
    n-heptane 24.45
    ethyl formate 656.24
    1,2-dichloroethane 3636.03
    n-hexanol 408.72
    2-methoxyethanol 1244.0
    isobutyl acetate 496.91
    tetrachloromethane 242.33
    n-pentyl acetate 396.0
    transcutol 3400.85
    n-heptanol 140.47
    ethylbenzene 273.14
    MIBK 639.46
    2-propoxyethanol 746.63
    tert-butanol 639.06
    MTBE 849.41
    2-butoxyethanol 356.13
    propionic acid 657.07
    o-xylene 286.48
    formic acid 243.46
    diethyl ether 1519.11
    m-xylene 328.19
    p-xylene 298.18
    chlorobenzene 962.34
    dimethyl carbonate 479.16
    n-octane 11.97
    formamide 577.81
    cyclopentanone 1817.04
    2-pentanone 1334.52
    anisole 636.39
    cyclopentyl methyl ether 898.24
    gamma-butyrolactone 1779.1
    1-methoxy-2-propanol 858.52
    pyridine 1771.64
    3-pentanone 984.24
    furfural 1240.35
    n-dodecane 11.66
    diethylene glycol 506.44
    diisopropyl ether 253.02
    tert-amyl alcohol 516.64
    acetylacetone 1396.33
    n-hexadecane 13.85
    acetophenone 595.8
    methyl propionate 1299.22
    isopentyl acetate 683.42
    trichloroethylene 4950.37
    n-nonanol 119.05
    cyclohexanol 565.93
    benzyl alcohol 437.54
    2-ethylhexanol 238.51
    isooctanol 126.34
    dipropyl ether 382.96
    1,2-dichlorobenzene 794.39
    ethyl lactate 262.43
    propylene carbonate 863.66
    n-methylformamide 1032.01
    2-pentanol 434.85
    n-pentane 38.46
    1-propoxy-2-propanol 507.86
    1-methoxy-2-propyl acetate 683.61
    2-(2-methoxypropoxy) propanol 401.26
    mesitylene 176.37
    ε-caprolactone 1166.83
    p-cymene 120.73
    epichlorohydrin 2661.48
    1,1,1-trichloroethane 1663.17
    2-aminoethanol 367.16
    morpholine-4-carbaldehyde 1180.59
    sulfolane 2012.89
    2,2,4-trimethylpentane 30.54
    2-methyltetrahydrofuran 1256.74
    n-hexyl acetate 490.52
    isooctane 23.45
    2-(2-butoxyethoxy)ethanol 595.88
    sec-butyl acetate 522.73
    tert-butyl acetate 699.06
    decalin 60.07
    glycerin 258.62
    diglyme 1254.08
    acrylic acid 517.64
    isopropyl myristate 164.67
    n-butyric acid 1051.68
    acetyl acetate 812.08
    di(2-ethylhexyl) phthalate 162.6
    ethyl propionate 705.98
    nitromethane 2240.05
    1,2-diethoxyethane 1082.3
    benzonitrile 622.15
    trioctyl phosphate 106.43
    1-bromopropane 1522.9
    gamma-valerolactone 1782.0
    n-decanol 88.91
    triethyl phosphate 218.59
    4-methyl-2-pentanol 210.11
    propionitrile 927.08
    vinylene carbonate 777.63
    1,1,2-trichlorotrifluoroethane 1156.72
    DMS 551.46
    cumene 154.43
    2-octanol 96.19
    2-hexanone 798.48
    octyl acetate 204.56
    limonene 190.32
    1,2-dimethoxyethane 1208.16
    ethyl orthosilicate 208.16
    tributyl phosphate 161.67
    diacetone alcohol 620.39
    N,N-dimethylaniline 349.73
    acrylonitrile 1169.1
    aniline 676.11
    1,3-propanediol 511.09
    bromobenzene 1148.25
    dibromomethane 2800.23
    1,1,2,2-tetrachloroethane 3601.17
    2-methyl-cyclohexyl acetate 346.9
    tetrabutyl urea 217.03
    diisobutyl methanol 131.5
    2-phenylethanol 374.18
    styrene 448.36
    dioctyl adipate 265.8
    dimethyl sulfate 691.2
    ethyl butyrate 562.6
    methyl lactate 360.09
    butyl lactate 287.84
    diethyl carbonate 362.98
    propanediol butyl ether 318.91
    triethyl orthoformate 312.58
    p-tert-butyltoluene 110.29
    methyl 4-tert-butylbenzoate 331.07
    morpholine 1892.54
    tert-butylamine 366.11
    n-dodecanol 68.57
    dimethoxymethane 1496.1
    ethylene carbonate 659.16
    cyrene 346.17
    2-ethoxyethyl acetate 652.11
    2-ethylhexyl acetate 511.81
    1,2,4-trichlorobenzene 900.51
    4-methylpyridine 1529.54
    dibutyl ether 335.33
    2,6-dimethyl-4-heptanol 131.5
    DEF 1442.27
    dimethyl isosorbide 667.9
    tetrachloroethylene 1946.47
    eugenol 353.13
    triacetin 491.46
    span 80 310.42
    1,4-butanediol 205.67
    1,1-dichloroethane 2508.75
    2-methyl-1-pentanol 433.88
    methyl formate 655.38
    2-methyl-1-butanol 561.39
    n-decane 18.49
    butyronitrile 938.91
    3,7-dimethyl-1-octanol 162.12
    1-chlorooctane 129.58
    1-chlorotetradecane 46.93
    n-nonane 17.35
    undecane 14.15
    tert-butylcyclohexane 46.54
    cyclooctane 23.11
    cyclopentanol 485.12
    tetrahydropyran 1690.49
    tert-amyl methyl ether 543.78
    2,5,8-trioxanonane 754.05
    1-hexene 350.45
    2-isopropoxyethanol 515.89
    2,2,2-trifluoroethanol 241.97
    methyl butyrate 1007.16

    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
Clover, white flower (Austria) Trifolium repens L., fam Liguminosae (Papilionaceae) 1.1%
Clover, red flower (Austria) 85085-25-2 Trifolium pratense L., fam. Leguminosae (Papilionaceae) 0.8%