Phenethyl senecioate

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  • Identifiers

    CAS number
    42078-65-9

    Molecular formula
    C13H16O2

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

  • Odor profile

    Fragrance
    Sweet 74.65%
    Green 69.67%
    Herbal 68.16%
    Floral 59.24%
    Balsamic 56.65%
    Rose 51.29%
    Spicy 48.24%
    Honey 43.62%
    Fruity 36.27%
    Woody 32.7%

     

    Flavor
    Sweet 56.79%
    Floral 52.58%
    Rose 48.36%
    Balsam 46.84%
    Honey 43.84%
    Fruity 40.56%
    Chocolate 32.72%
    Bitter 26.89%
    Green 25.32%
    Raspberry 24.26%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.01 (weak base)

    Molecular weight
    204.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 285.00 to 287.00 °C. @ 760.00 mm Hg

    Flash point

    • 128.9 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Phenethyl senecioate
    • 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester
    • 2-phenylethyl 3-methylbut-2-enoate
    • 42078-65-9
    • 2-Phenylethyl 3-methyl-2-butenoate
    • Phenethyl 3-methylbut-2-enoate
    • Phenethyl 3-methylcrotonate
    • 2-Phenylethyl senecioate
    • Phenethyl 3,3-dimethylacrylate
    • FEMA No. 2869
    • Phenylethyl beta,beta-dimethylacrylate
    • EINECS 255-649-4
    • RB4P98KP6R
    • 2-Butenoic acid, 3-methyl-, 2-phenethyl ester
    • DTXSID5068366
    • PHENETHYL SENECIOATE [FHFI]
    • 3-Methyl-2-butenoic acid, 2-phenylethyl ester
    • PHENYLETHYL .BETA.,.BETA.-DIMETHYLACRYLATE
    • PHENYLETHYL SENECIOATE
    • UNII-RB4P98KP6R
    • SCHEMBL891100
    • DTXCID7040025
    • FEMA 2869
    • CHEBI:195939
    • AKOS017170362
    • 2-Phenylethyl 3-methyl-2-butenoate #
    • NS00022172
    • Q27288040
    • 255-649-4

  • Applications

    Phenethyl senecioate (CAS number: 42078-65-9) is primarily used as a fragrance ingredient in perfumery, contributing floral/green notes to perfumes and fragrance formulations. In cosmetics and personal care, it is used as a fragrance additive in products such as lotions, creams and cleansers. In household products, it serves as a scent component in air fresheners and cleaning products to impart a pleasant aroma. In industrial manufacturing, it is often used as an aroma-chemical intermediate for the synthesis of related fragrance compounds. In coatings and inks, it may be included as a fragrance additive to provide odor characteristics. Its use is formulation-dependent and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 579.92
    methanol 547.56
    isopropanol 438.43
    water 0.28
    ethyl acetate 524.57
    n-propanol 460.97
    acetone 897.36
    n-butanol 393.57
    acetonitrile 669.51
    DMF 959.43
    toluene 186.29
    isobutanol 329.75
    1,4-dioxane 876.23
    methyl acetate 459.2
    THF 1155.85
    2-butanone 602.47
    n-pentanol 281.17
    sec-butanol 391.69
    n-hexane 71.46
    ethylene glycol 70.31
    NMP 690.86
    cyclohexane 82.71
    DMSO 992.41
    n-butyl acetate 376.4
    n-octanol 143.42
    chloroform 1922.44
    n-propyl acetate 322.88
    acetic acid 592.55
    dichloromethane 1690.57
    cyclohexanone 860.52
    propylene glycol 181.35
    isopropyl acetate 274.95
    DMAc 598.26
    2-ethoxyethanol 317.77
    isopentanol 291.46
    n-heptane 33.38
    ethyl formate 295.26
    1,2-dichloroethane 1084.64
    n-hexanol 310.96
    2-methoxyethanol 534.15
    isobutyl acetate 206.91
    tetrachloromethane 102.13
    n-pentyl acetate 187.16
    transcutol 1354.65
    n-heptanol 125.35
    ethylbenzene 144.58
    MIBK 262.39
    2-propoxyethanol 446.82
    tert-butanol 454.12
    MTBE 338.01
    2-butoxyethanol 232.99
    propionic acid 390.62
    o-xylene 124.67
    formic acid 120.1
    diethyl ether 485.12
    m-xylene 148.52
    p-xylene 180.46
    chlorobenzene 396.69
    dimethyl carbonate 181.27
    n-octane 15.92
    formamide 210.59
    cyclopentanone 948.44
    2-pentanone 488.4
    anisole 334.93
    cyclopentyl methyl ether 455.29
    gamma-butyrolactone 919.0
    1-methoxy-2-propanol 473.94
    pyridine 607.75
    3-pentanone 367.31
    furfural 651.26
    n-dodecane 14.84
    diethylene glycol 294.03
    diisopropyl ether 121.82
    tert-amyl alcohol 350.04
    acetylacetone 484.63
    n-hexadecane 16.94
    acetophenone 287.71
    methyl propionate 395.9
    isopentyl acetate 317.75
    trichloroethylene 1699.53
    n-nonanol 125.95
    cyclohexanol 380.42
    benzyl alcohol 239.16
    2-ethylhexanol 175.93
    isooctanol 110.83
    dipropyl ether 237.65
    1,2-dichlorobenzene 367.78
    ethyl lactate 169.42
    propylene carbonate 518.22
    n-methylformamide 359.84
    2-pentanol 271.27
    n-pentane 42.94
    1-propoxy-2-propanol 354.07
    1-methoxy-2-propyl acetate 342.34
    2-(2-methoxypropoxy) propanol 292.13
    mesitylene 96.26
    ε-caprolactone 605.74
    p-cymene 85.47
    epichlorohydrin 1067.51
    1,1,1-trichloroethane 726.32
    2-aminoethanol 203.79
    morpholine-4-carbaldehyde 610.84
    sulfolane 961.02
    2,2,4-trimethylpentane 23.08
    2-methyltetrahydrofuran 721.98
    n-hexyl acetate 299.66
    isooctane 20.12
    2-(2-butoxyethoxy)ethanol 409.32
    sec-butyl acetate 208.17
    tert-butyl acetate 300.76
    decalin 43.2
    glycerin 187.92
    diglyme 650.81
    acrylic acid 310.8
    isopropyl myristate 127.11
    n-butyric acid 534.98
    acetyl acetate 309.69
    di(2-ethylhexyl) phthalate 116.97
    ethyl propionate 286.25
    nitromethane 872.29
    1,2-diethoxyethane 382.55
    benzonitrile 313.68
    trioctyl phosphate 83.14
    1-bromopropane 573.1
    gamma-valerolactone 869.14
    n-decanol 99.49
    triethyl phosphate 131.18
    4-methyl-2-pentanol 141.71
    propionitrile 450.79
    vinylene carbonate 457.93
    1,1,2-trichlorotrifluoroethane 595.52
    DMS 260.47
    cumene 102.76
    2-octanol 95.93
    2-hexanone 356.64
    octyl acetate 162.77
    limonene 127.16
    1,2-dimethoxyethane 598.79
    ethyl orthosilicate 122.22
    tributyl phosphate 116.17
    diacetone alcohol 339.56
    N,N-dimethylaniline 203.07
    acrylonitrile 500.16
    aniline 277.37
    1,3-propanediol 278.49
    bromobenzene 419.23
    dibromomethane 1118.9
    1,1,2,2-tetrachloroethane 1509.57
    2-methyl-cyclohexyl acetate 212.34
    tetrabutyl urea 146.57
    diisobutyl methanol 106.25
    2-phenylethanol 235.83
    styrene 187.08
    dioctyl adipate 196.11
    dimethyl sulfate 274.42
    ethyl butyrate 263.32
    methyl lactate 202.0
    butyl lactate 175.97
    diethyl carbonate 193.2
    propanediol butyl ether 244.28
    triethyl orthoformate 176.72
    p-tert-butyltoluene 81.32
    methyl 4-tert-butylbenzoate 235.15
    morpholine 993.71
    tert-butylamine 280.46
    n-dodecanol 79.2
    dimethoxymethane 476.23
    ethylene carbonate 379.67
    cyrene 248.27
    2-ethoxyethyl acetate 259.31
    2-ethylhexyl acetate 234.63
    1,2,4-trichlorobenzene 408.22
    4-methylpyridine 500.61
    dibutyl ether 214.92
    2,6-dimethyl-4-heptanol 106.25
    DEF 435.14
    dimethyl isosorbide 429.28
    tetrachloroethylene 735.54
    eugenol 234.66
    triacetin 284.37
    span 80 250.12
    1,4-butanediol 119.38
    1,1-dichloroethane 992.2
    2-methyl-1-pentanol 235.83
    methyl formate 295.02
    2-methyl-1-butanol 284.94
    n-decane 24.24
    butyronitrile 431.57
    3,7-dimethyl-1-octanol 155.03
    1-chlorooctane 122.01
    1-chlorotetradecane 49.75
    n-nonane 23.87
    undecane 18.38
    tert-butylcyclohexane 40.45
    cyclooctane 22.64
    cyclopentanol 389.02
    tetrahydropyran 871.73
    tert-amyl methyl ether 243.8
    2,5,8-trioxanonane 464.99
    1-hexene 266.51
    2-isopropoxyethanol 251.42
    2,2,2-trifluoroethanol 153.42
    methyl butyrate 393.63

    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