Phenethyl crotonate

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  • Identifiers

    CAS number
    68141-20-8

    Molecular formula
    C12H14O2

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

  • Odor profile

    Fragrance
    Sweet 71.37%
    Balsamic 69.37%
    Spicy 57.55%
    Herbal 56.03%
    Floral 54.1%
    Cinnamon 47.8%
    Honey 45.38%
    Rose 42.25%
    Green 39.17%
    Fruity 38.5%

     

    Flavor
    Sweet 52.42%
    Balsam 47.95%
    Floral 46.06%
    Honey 41.23%
    Cinnamon 32.6%
    Rose 31.12%
    Chocolate 30.55%
    Spicy 25.02%
    Fruity 24.75%
    Hyacinth 23.22%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.17 (neutral)

    Molecular weight
    190.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Flash point

    • 128.48 ˚C est.

  • Synonyms

    • Phenethyl crotonate
    • 68141-20-8
    • 6289-54-9
    • 2-phenylethyl (E)-but-2-enoate
    • 2-Butenoic acid, 2-phenylethyl ester, (2E)-
    • PHENYLETHYL-CROTONATE
    • 2-Phenylethyl crotonate
    • 2-Phenethyl crotonate
    • 2-Butenoic acid, phenethyl ester, (E)-
    • 2-Phenylethyl trans-2-butenoate
    • NSC 5683
    • EINECS 268-842-3
    • phenylethyl crotonate
    • 2-Butenoic acid, 2-phenylethyl ester, (E)-
    • SCHEMBL1845409
    • SCHEMBL1845413
    • DTXSID60887218
    • NSC5683
    • DVHGIHSWUYRIPZ-QHHAFSJGSA-N
    • NSC-5683
    • AKOS006241299
    • NS00013114
    • Q63392729

  • Applications

    Phenethyl crotonate (CAS 68141-20-8) is primarily used as an odorant and a fixative in perfumery and cosmetic formulations, helping to stabilize and extend fragrance on skin and hair. As a fragrance ingredient in cosmetics and personal care products, it contributes a light aroma profile and enhances scent longevity. In the food and beverage sector, it may be considered as a flavor ingredient at appropriate concentrations. It can also serve as a fragrance additive in household products such as cleaners and air fresheners to impart aroma. In industrial manufacturing, phenethyl crotonate is also viewed as an intermediate for the synthesis of fragrance-related compounds or as a feedstock for related materials in olfactory formulations and related polymer or coating applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 531.4
    methanol 608.76
    isopropanol 281.02
    water 0.12
    ethyl acetate 808.15
    n-propanol 394.56
    acetone 1092.59
    n-butanol 329.75
    acetonitrile 997.08
    DMF 1112.94
    toluene 354.12
    isobutanol 242.44
    1,4-dioxane 1061.65
    methyl acetate 667.1
    THF 1206.42
    2-butanone 807.04
    n-pentanol 271.22
    sec-butanol 295.74
    n-hexane 57.23
    ethylene glycol 56.3
    NMP 857.94
    cyclohexane 85.88
    DMSO 1805.7
    n-butyl acetate 464.4
    n-octanol 94.01
    chloroform 2314.94
    n-propyl acetate 452.13
    acetic acid 548.48
    dichloromethane 2701.45
    cyclohexanone 975.18
    propylene glycol 110.99
    isopropyl acetate 361.35
    DMAc 734.48
    2-ethoxyethanol 370.67
    isopentanol 260.98
    n-heptane 24.17
    ethyl formate 299.31
    1,2-dichloroethane 1975.17
    n-hexanol 231.21
    2-methoxyethanol 538.8
    isobutyl acetate 244.02
    tetrachloromethane 130.2
    n-pentyl acetate 189.32
    transcutol 2091.99
    n-heptanol 89.08
    ethylbenzene 176.75
    MIBK 306.79
    2-propoxyethanol 399.18
    tert-butanol 363.53
    MTBE 383.69
    2-butoxyethanol 200.0
    propionic acid 387.61
    o-xylene 157.54
    formic acid 120.55
    diethyl ether 801.95
    m-xylene 173.43
    p-xylene 197.27
    chlorobenzene 580.52
    dimethyl carbonate 239.11
    n-octane 11.06
    formamide 302.76
    cyclopentanone 1161.19
    2-pentanone 613.98
    anisole 412.62
    cyclopentyl methyl ether 538.78
    gamma-butyrolactone 1173.85
    1-methoxy-2-propanol 421.26
    pyridine 1047.41
    3-pentanone 490.03
    furfural 777.24
    n-dodecane 10.94
    diethylene glycol 272.38
    diisopropyl ether 139.05
    tert-amyl alcohol 298.77
    acetylacetone 649.34
    n-hexadecane 13.05
    acetophenone 354.98
    methyl propionate 556.08
    isopentyl acetate 363.71
    trichloroethylene 2658.75
    n-nonanol 89.96
    cyclohexanol 333.02
    benzyl alcohol 261.7
    2-ethylhexanol 147.12
    isooctanol 79.64
    dipropyl ether 236.2
    1,2-dichlorobenzene 500.0
    ethyl lactate 161.89
    propylene carbonate 547.89
    n-methylformamide 448.48
    2-pentanol 227.85
    n-pentane 32.59
    1-propoxy-2-propanol 294.27
    1-methoxy-2-propyl acetate 384.3
    2-(2-methoxypropoxy) propanol 289.21
    mesitylene 106.41
    ε-caprolactone 722.34
    p-cymene 81.82
    epichlorohydrin 1525.79
    1,1,1-trichloroethane 927.37
    2-aminoethanol 165.67
    morpholine-4-carbaldehyde 702.99
    sulfolane 1316.05
    2,2,4-trimethylpentane 22.85
    2-methyltetrahydrofuran 843.43
    n-hexyl acetate 288.4
    isooctane 18.91
    2-(2-butoxyethoxy)ethanol 396.4
    sec-butyl acetate 268.43
    tert-butyl acetate 366.3
    decalin 48.25
    glycerin 145.44
    diglyme 775.39
    acrylic acid 326.01
    isopropyl myristate 118.35
    n-butyric acid 502.4
    acetyl acetate 392.33
    di(2-ethylhexyl) phthalate 107.93
    ethyl propionate 381.1
    nitromethane 1173.3
    1,2-diethoxyethane 588.63
    benzonitrile 383.56
    trioctyl phosphate 70.94
    1-bromopropane 865.28
    gamma-valerolactone 1023.41
    n-decanol 68.89
    triethyl phosphate 147.59
    4-methyl-2-pentanol 117.33
    propionitrile 547.58
    vinylene carbonate 485.66
    1,1,2-trichlorotrifluoroethane 659.09
    DMS 317.69
    cumene 105.46
    2-octanol 64.45
    2-hexanone 434.5
    octyl acetate 144.03
    limonene 121.14
    1,2-dimethoxyethane 678.7
    ethyl orthosilicate 135.42
    tributyl phosphate 108.65
    diacetone alcohol 338.74
    N,N-dimethylaniline 221.68
    acrylonitrile 687.38
    aniline 394.3
    1,3-propanediol 232.12
    bromobenzene 669.29
    dibromomethane 1674.93
    1,1,2,2-tetrachloroethane 2075.89
    2-methyl-cyclohexyl acetate 225.11
    tetrabutyl urea 141.31
    diisobutyl methanol 90.38
    2-phenylethanol 233.96
    styrene 277.97
    dioctyl adipate 190.16
    dimethyl sulfate 384.07
    ethyl butyrate 325.53
    methyl lactate 188.83
    butyl lactate 161.64
    diethyl carbonate 241.94
    propanediol butyl ether 190.32
    triethyl orthoformate 203.2
    p-tert-butyltoluene 74.65
    methyl 4-tert-butylbenzoate 231.96
    morpholine 1180.99
    tert-butylamine 223.27
    n-dodecanol 54.51
    dimethoxymethane 632.56
    ethylene carbonate 400.04
    cyrene 247.34
    2-ethoxyethyl acetate 318.89
    2-ethylhexyl acetate 275.79
    1,2,4-trichlorobenzene 545.01
    4-methylpyridine 816.4
    dibutyl ether 223.51
    2,6-dimethyl-4-heptanol 90.38
    DEF 670.54
    dimethyl isosorbide 466.41
    tetrachloroethylene 1024.57
    eugenol 237.05
    triacetin 306.96
    span 80 218.78
    1,4-butanediol 98.25
    1,1-dichloroethane 1365.45
    2-methyl-1-pentanol 238.62
    methyl formate 313.69
    2-methyl-1-butanol 260.57
    n-decane 16.75
    butyronitrile 498.75
    3,7-dimethyl-1-octanol 116.74
    1-chlorooctane 98.97
    1-chlorotetradecane 40.62
    n-nonane 15.66
    undecane 13.22
    tert-butylcyclohexane 38.8
    cyclooctane 21.66
    cyclopentanol 311.62
    tetrahydropyran 1151.86
    tert-amyl methyl ether 280.51
    2,5,8-trioxanonane 531.14
    1-hexene 268.14
    2-isopropoxyethanol 263.49
    2,2,2-trifluoroethanol 139.01
    methyl butyrate 526.87

    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