(Z)-Ethyl 2-benzylidene-3-oxobutanoate

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  • Identifiers

    CAS number
    15802-63-8

    Molecular formula
    C13H14O3

    SMILES
    CCOC(=O)/C(=C\C1=CC=CC=C1)/C(=O)C

  • Odor profile

    Fruity 84.59%
    Balsamic 66.98%
    Sweet 66.09%
    Spicy 57.39%
    Floral 51.99%
    Berry 48.85%
    Caramellic 47.78%
    Tropical 41.53%
    Herbal 36.19%
    Apple 36.04%

    Scent© AI

  • Properties

    XLogP3-AA
    2.2

    Molecular weight
    218.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    303°C

    Flash point est.
    142.29 ˚C

  • Synonyms

    • (Z)-Ethyl 2-benzylidene-3-oxobutanoate
    • FEMA No. 4597, Z-
    • UNII-9H3310J1DU
    • 15802-63-8
    • 9H3310J1DU
    • Ethyl alpha-acetylcinnamate, (Z)-
    • Butanoic acid, 3-oxo-2-(phenylmethylene)-, ethyl ester, (2Z)-
    • Butanoic acid, 3-oxo-2-(phenylmethylene)-, ethyl ester, (Z)-
    • Cinnamic acid, alpha-acetyl-, ethyl ester, (Z)-
    • Ethyl 2-benzylideneacetoacetate
    • ETHYL .ALPHA.-ACETYLCINNAMATE, (Z)-
    • CINNAMIC ACID, .ALPHA.-ACETYL-, ETHYL ESTER, (Z)-
    • ethyl (z)-2-benzylidene-3-oxobutanoate
    • ethyl (2Z)-2-benzylidene-3-oxobutanoate
    • ETHYL 3-OXO-2-(PHENYLMETHYLIDENE)BUTANOATE
    • Ethyl (2Z)-3-oxo-2-(phenylmethylidene)butanoate
    • SCHEMBL7407122
    • (Z)-ethyl alpha-acetylcinnamate
    • DTXSID60862308
    • NSC68527
    • STL170706
    • AKOS005367468
    • s10352
    • ETHYL (Z)-2-ACETYL-3-PHENYL-2-PROPENOATE
    • Q27272552

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 372.27
    methanol 514.77
    isopropanol 239.79
    water 0.32
    ethyl acetate 307.21
    n-propanol 278.24
    acetone 687.28
    n-butanol 250.94
    acetonitrile 427.46
    DMF 1795.0
    toluene 184.55
    isobutanol 192.47
    1,4-dioxane 608.82
    methyl acetate 382.75
    THF 845.7
    2-butanone 458.38
    n-pentanol 154.25
    sec-butanol 213.46
    n-hexane 7.98
    ethylene glycol 98.8
    NMP 1126.66
    cyclohexane 22.23
    DMSO 1103.5
    n-butyl acetate 178.78
    n-octanol 59.93
    chloroform 1275.37
    n-propyl acetate 168.83
    acetic acid 353.91
    dichloromethane 1342.58
    cyclohexanone 665.25
    propylene glycol 134.46
    isopropyl acetate 153.82
    DMAc 1131.21
    2-ethoxyethanol 225.0
    isopentanol 193.56
    n-heptane 4.08
    ethyl formate 249.49
    1,2-dichloroethane 932.51
    n-hexanol 138.68
    2-methoxyethanol 555.03
    isobutyl acetate 106.75
    tetrachloromethane 59.32
    n-pentyl acetate 90.91
    transcutol 485.04
    n-heptanol 57.29
    ethylbenzene 102.75
    MIBK 172.49
    2-propoxyethanol 254.89
    tert-butanol 288.25
    MTBE 167.33
    2-butoxyethanol 129.29
    propionic acid 256.93
    o-xylene 104.48
    formic acid 115.04
    diethyl ether 192.38
    m-xylene 107.15
    p-xylene 115.4
    chlorobenzene 322.73
    dimethyl carbonate 209.69
    n-octane 2.88
    formamide 269.8
    cyclopentanone 909.08
    2-pentanone 326.68
    anisole 251.5
    cyclopentyl methyl ether 308.66
    gamma-butyrolactone 934.19
    1-methoxy-2-propanol 369.42
    pyridine 622.35
    3-pentanone 242.35
    furfural 656.74
    n-dodecane 4.24
    diethylene glycol 249.46
    diisopropyl ether 41.95
    tert-amyl alcohol 213.52
    acetylacetone 386.16
    n-hexadecane 5.03
    acetophenone 239.82
    methyl propionate 345.34
    isopentyl acetate 151.55
    trichloroethylene 1583.01
    n-nonanol 52.95
    cyclohexanol 252.74
    benzyl alcohol 210.33
    2-ethylhexanol 80.13
    isooctanol 47.72
    dipropyl ether 71.54
    1,2-dichlorobenzene 271.64
    ethyl lactate 104.88
    propylene carbonate 419.12
    n-methylformamide 565.77
    2-pentanol 133.89
    n-pentane 5.31
    1-propoxy-2-propanol 155.77
    1-methoxy-2-propyl acetate 186.66
    2-(2-methoxypropoxy) propanol 153.67
    mesitylene 59.02
    ε-caprolactone 424.8
    p-cymene 46.47
    epichlorohydrin 1064.82
    1,1,1-trichloroethane 471.98
    2-aminoethanol 180.48
    morpholine-4-carbaldehyde 651.82
    sulfolane 985.29
    2,2,4-trimethylpentane 7.09
    2-methyltetrahydrofuran 513.18
    n-hexyl acetate 147.99
    isooctane 5.19
    2-(2-butoxyethoxy)ethanol 181.91
    sec-butyl acetate 111.1
    tert-butyl acetate 173.05
    decalin 18.09
    glycerin 192.79
    diglyme 383.61
    acrylic acid 263.92
    isopropyl myristate 57.64
    n-butyric acid 308.28
    acetyl acetate 201.32
    di(2-ethylhexyl) phthalate 73.23
    ethyl propionate 162.03
    nitromethane 713.33
    1,2-diethoxyethane 147.08
    benzonitrile 256.03
    trioctyl phosphate 48.32
    1-bromopropane 313.68
    gamma-valerolactone 777.28
    n-decanol 40.75
    triethyl phosphate 78.75
    4-methyl-2-pentanol 71.21
    propionitrile 311.25
    vinylene carbonate 392.27
    1,1,2-trichlorotrifluoroethane 538.22
    DMS 186.42
    cumene 62.62
    2-octanol 39.05
    2-hexanone 196.46
    octyl acetate 77.09
    limonene 68.48
    1,2-dimethoxyethane 453.83
    ethyl orthosilicate 67.8
    tributyl phosphate 63.35
    diacetone alcohol 244.08
    N,N-dimethylaniline 148.38
    acrylonitrile 447.84
    aniline 276.93
    1,3-propanediol 259.43
    bromobenzene 343.47
    dibromomethane 774.87
    1,1,2,2-tetrachloroethane 1138.97
    2-methyl-cyclohexyl acetate 115.66
    tetrabutyl urea 90.21
    diisobutyl methanol 45.91
    2-phenylethanol 168.26
    styrene 148.54
    dioctyl adipate 98.19
    dimethyl sulfate 357.7
    ethyl butyrate 130.31
    methyl lactate 185.52
    butyl lactate 91.03
    diethyl carbonate 109.15
    propanediol butyl ether 126.6
    triethyl orthoformate 86.86
    p-tert-butyltoluene 44.12
    methyl 4-tert-butylbenzoate 151.51
    morpholine 715.3
    tert-butylamine 126.22
    n-dodecanol 32.63
    dimethoxymethane 560.52
    ethylene carbonate 312.81
    cyrene 194.03
    2-ethoxyethyl acetate 139.58
    2-ethylhexyl acetate 116.8
    1,2,4-trichlorobenzene 347.31
    4-methylpyridine 598.21
    dibutyl ether 71.05
    2,6-dimethyl-4-heptanol 45.91
    DEF 436.09
    dimethyl isosorbide 262.08
    tetrachloroethylene 559.92
    eugenol 160.84
    triacetin 152.45
    span 80 115.85
    1,4-butanediol 94.73
    1,1-dichloroethane 661.04
    2-methyl-1-pentanol 145.78
    methyl formate 428.97
    2-methyl-1-butanol 196.28
    n-decane 5.95
    butyronitrile 278.48
    3,7-dimethyl-1-octanol 62.85
    1-chlorooctane 44.48
    1-chlorotetradecane 19.85
    n-nonane 5.22
    undecane 4.93
    tert-butylcyclohexane 15.08
    cyclooctane 4.6
    cyclopentanol 289.46
    tetrahydropyran 511.32
    tert-amyl methyl ether 131.69
    2,5,8-trioxanonane 264.73
    1-hexene 61.92
    2-isopropoxyethanol 156.96
    2,2,2-trifluoroethanol 122.59
    methyl butyrate 250.53

    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