2,4-Hexadienoic acid, 2-phenylethyl ester

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  • Identifiers

    CAS number
    35416-42-3

    Molecular formula
    C14H16O2

    SMILES
    CC=CC=CC(=O)OCCC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Balsamic 76.63%
    Sweet 76.25%
    Cinnamon 58.76%
    Spicy 55.59%
    Floral 53.19%
    Green 47.87%
    Honey 46.33%
    Herbal 45.92%
    Rose 38.02%
    Fruity 34.9%

     

    Flavor
    Sweet 53.25%
    Balsam 43.93%
    Floral 38.65%
    Cinnamon 34.9%
    Honey 34.05%
    Green 31.36%
    Chocolate 25.67%
    Spicy 25.3%
    Cocoa 23.73%
    Rose 22.92%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    6.9 (neutral)

    Molecular weight
    216.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    298°C

    Flash point

    • 153.75 ˚C est.

  • Synonyms

    • 35416-42-3
    • EINECS 252-553-4
    • DTXSID6067919
    • RefChem:82620
    • DTXCID9039020
    • 2,4-Hexadienoic acid, 2-phenylethyl ester
    • NS00029849
    • 35416-42-3

  • Applications

    2,4-Hexadienoic acid, 2-phenylethyl ester (CAS 35416-42-3) is used primarily as a fragrance-related chemical and as an intermediate in fragrance synthesis; in perfumery and cosmetics it functions as a fragrance ingredient and fixative to prolong scent; in household products it is employed as a scent component; in polymers/plastics it may act as a plasticizer or processing aid to modify flexibility and aroma release; in coatings and inks it can be added as a fragrance additive or scent-carrier; it may also be evaluated for niche specialty polymer applications involving unsaturated esters.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 480.07
    methanol 575.51
    isopropanol 182.71
    water 0.11
    ethyl acetate 960.63
    n-propanol 303.75
    acetone 1061.71
    n-butanol 239.1
    acetonitrile 720.55
    DMF 1377.45
    toluene 462.37
    isobutanol 173.73
    1,4-dioxane 928.55
    methyl acetate 684.19
    THF 1253.46
    2-butanone 800.54
    n-pentanol 178.17
    sec-butanol 195.01
    n-hexane 24.44
    ethylene glycol 52.17
    NMP 997.63
    cyclohexane 53.04
    DMSO 1786.04
    n-butyl acetate 389.07
    n-octanol 48.23
    chloroform 2383.52
    n-propyl acetate 404.48
    acetic acid 416.91
    dichloromethane 3234.57
    cyclohexanone 964.42
    propylene glycol 84.31
    isopropyl acetate 389.96
    DMAc 1157.71
    2-ethoxyethanol 317.27
    isopentanol 193.67
    n-heptane 14.46
    ethyl formate 285.15
    1,2-dichloroethane 2464.73
    n-hexanol 162.54
    2-methoxyethanol 555.94
    isobutyl acetate 215.28
    tetrachloromethane 123.14
    n-pentyl acetate 150.91
    transcutol 1853.17
    n-heptanol 56.4
    ethylbenzene 159.04
    MIBK 313.82
    2-propoxyethanol 336.76
    tert-butanol 234.84
    MTBE 337.37
    2-butoxyethanol 156.46
    propionic acid 296.94
    o-xylene 172.68
    formic acid 114.77
    diethyl ether 803.46
    m-xylene 186.21
    p-xylene 173.19
    chlorobenzene 622.47
    dimethyl carbonate 321.46
    n-octane 5.67
    formamide 321.49
    cyclopentanone 1236.38
    2-pentanone 648.56
    anisole 402.33
    cyclopentyl methyl ether 571.36
    gamma-butyrolactone 1237.75
    1-methoxy-2-propanol 373.84
    pyridine 1200.24
    3-pentanone 577.89
    furfural 785.03
    n-dodecane 5.78
    diethylene glycol 236.08
    diisopropyl ether 121.42
    tert-amyl alcohol 204.39
    acetylacetone 771.14
    n-hexadecane 6.9
    acetophenone 350.54
    methyl propionate 753.64
    isopentyl acetate 315.83
    trichloroethylene 3405.65
    n-nonanol 50.13
    cyclohexanol 246.99
    benzyl alcohol 227.28
    2-ethylhexanol 104.2
    isooctanol 51.79
    dipropyl ether 202.08
    1,2-dichlorobenzene 506.34
    ethyl lactate 130.79
    propylene carbonate 526.85
    n-methylformamide 476.45
    2-pentanol 152.6
    n-pentane 17.69
    1-propoxy-2-propanol 219.89
    1-methoxy-2-propyl acetate 376.11
    2-(2-methoxypropoxy) propanol 234.11
    mesitylene 98.14
    ε-caprolactone 655.38
    p-cymene 69.99
    epichlorohydrin 1817.48
    1,1,1-trichloroethane 982.13
    2-aminoethanol 139.75
    morpholine-4-carbaldehyde 752.25
    sulfolane 1429.48
    2,2,4-trimethylpentane 15.57
    2-methyltetrahydrofuran 778.34
    n-hexyl acetate 206.67
    isooctane 11.68
    2-(2-butoxyethoxy)ethanol 320.08
    sec-butyl acetate 249.36
    tert-butyl acetate 376.99
    decalin 35.23
    glycerin 126.22
    diglyme 709.99
    acrylic acid 261.21
    isopropyl myristate 86.54
    n-butyric acid 420.29
    acetyl acetate 446.18
    di(2-ethylhexyl) phthalate 88.25
    ethyl propionate 378.09
    nitromethane 1175.4
    1,2-diethoxyethane 546.81
    benzonitrile 330.33
    trioctyl phosphate 53.63
    1-bromopropane 939.19
    gamma-valerolactone 1061.0
    n-decanol 39.88
    triethyl phosphate 140.09
    4-methyl-2-pentanol 83.67
    propionitrile 452.87
    vinylene carbonate 456.31
    1,1,2-trichlorotrifluoroethane 682.05
    DMS 313.71
    cumene 86.4
    2-octanol 34.98
    2-hexanone 362.24
    octyl acetate 102.91
    limonene 109.6
    1,2-dimethoxyethane 619.11
    ethyl orthosilicate 126.63
    tributyl phosphate 86.46
    diacetone alcohol 315.02
    N,N-dimethylaniline 213.62
    acrylonitrile 611.01
    aniline 407.52
    1,3-propanediol 190.21
    bromobenzene 745.35
    dibromomethane 1831.97
    1,1,2,2-tetrachloroethane 2352.62
    2-methyl-cyclohexyl acetate 202.84
    tetrabutyl urea 117.2
    diisobutyl methanol 66.96
    2-phenylethanol 200.07
    styrene 266.62
    dioctyl adipate 156.31
    dimethyl sulfate 511.31
    ethyl butyrate 298.11
    methyl lactate 192.85
    butyl lactate 120.81
    diethyl carbonate 218.18
    propanediol butyl ether 132.39
    triethyl orthoformate 182.28
    p-tert-butyltoluene 65.95
    methyl 4-tert-butylbenzoate 198.64
    morpholine 1117.08
    tert-butylamine 139.18
    n-dodecanol 32.0
    dimethoxymethane 837.27
    ethylene carbonate 384.11
    cyrene 216.94
    2-ethoxyethyl acetate 302.39
    2-ethylhexyl acetate 251.9
    1,2,4-trichlorobenzene 599.47
    4-methylpyridine 905.12
    dibutyl ether 150.65
    2,6-dimethyl-4-heptanol 66.96
    DEF 759.46
    dimethyl isosorbide 458.01
    tetrachloroethylene 1220.55
    eugenol 193.22
    triacetin 272.69
    span 80 165.83
    1,4-butanediol 69.24
    1,1-dichloroethane 1482.28
    2-methyl-1-pentanol 168.02
    methyl formate 324.99
    2-methyl-1-butanol 195.14
    n-decane 8.72
    butyronitrile 391.59
    3,7-dimethyl-1-octanol 71.64
    1-chlorooctane 58.43
    1-chlorotetradecane 24.82
    n-nonane 7.76
    undecane 6.95
    tert-butylcyclohexane 26.22
    cyclooctane 13.49
    cyclopentanol 227.51
    tetrahydropyran 1026.77
    tert-amyl methyl ether 249.74
    2,5,8-trioxanonane 483.42
    1-hexene 149.27
    2-isopropoxyethanol 211.59
    2,2,2-trifluoroethanol 114.96
    methyl butyrate 486.55

    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