Benzyl crotonate, (E)-

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  • Identifiers

    CAS number
    71338-71-1

    Molecular formula
    C11H12O2

    SMILES
    C/C=C/C(=O)OCC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Balsamic 69.69%
    Sweet 63.83%
    Spicy 63.12%
    Herbal 60.26%
    Fruity 50.68%
    Cinnamon 46.41%
    Warm 45.0%
    Floral 43.36%
    Woody 40.38%
    Cherry 37.11%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    Molecular weight
    176.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    249°C

    Flash point est.
    116.81 ˚C

  • Synonyms

    • 71338-71-1
    • Benzyl crotonate
    • benzyl (E)-but-2-enoate
    • Crotonic acid benzyl ester
    • Benzyl (2E)-but-2-enoate
    • Benzyl crotonate, (E)-
    • (E)-benzyl but-2-enoate
    • 2-Butenoic acid, phenylmethyl ester, (2E)-
    • KRO4207GE6
    • BENZYL (E)-CROTONATE
    • BENZYL TRANS-CROTONATE
    • 2-Butenoic acid, phenylmethyl ester, (E)-
    • Phenylmethyl (2E)-2-butenoate
    • BENZYL (E)-2-BUTENOATE
    • DTXSID10887884
    • UNII-IIG3KVS651
    • UNII-KRO4207GE6
    • BenzylCrotonate
    • Benzylbut-2-enoate
    • EINECS 265-764-1
    • (E)-benzyl crotonate
    • AI3-04112
    • Benzyl(2E)-but-2-enoate
    • IIG3KVS651
    • Benzyl (2E)-2-butenoate #
    • phenylmethyl (E)-but-2-enoate
    • SCHEMBL1070423
    • SCHEMBL1070426
    • NCPTYZLUYHXITE-QHHAFSJGSA-
    • DTXCID10212011
    • NSC53951
    • MFCD00053764
    • NSC 53951
    • NSC-53951
    • AKOS006241251
    • WS-00524
    • DB-369868
    • DB-418724
    • CS-0046880
    • W15659
    • W18720
    • EN300-1696941
    • Q27282395
    • 888-136-4
    • InChI=1/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 602.32
    methanol 707.94
    isopropanol 342.11
    water 0.3
    ethyl acetate 858.33
    n-propanol 448.53
    acetone 1131.52
    n-butanol 423.65
    acetonitrile 1050.68
    DMF 1322.22
    toluene 293.38
    isobutanol 329.29
    1,4-dioxane 1032.91
    methyl acetate 771.29
    THF 947.46
    2-butanone 927.57
    n-pentanol 316.46
    sec-butanol 393.54
    n-hexane 58.28
    ethylene glycol 75.16
    NMP 674.43
    cyclohexane 71.85
    DMSO 1092.05
    n-butyl acetate 545.12
    n-octanol 138.64
    chloroform 1925.5
    n-propyl acetate 546.48
    acetic acid 725.36
    dichloromethane 1814.17
    cyclohexanone 893.33
    propylene glycol 131.57
    isopropyl acetate 420.25
    DMAc 945.94
    2-ethoxyethanol 445.62
    isopentanol 361.33
    n-heptane 23.36
    ethyl formate 392.37
    1,2-dichloroethane 1472.12
    n-hexanol 307.62
    2-methoxyethanol 652.68
    isobutyl acetate 302.32
    tetrachloromethane 93.48
    n-pentyl acetate 220.5
    transcutol 2183.02
    n-heptanol 127.59
    ethylbenzene 208.42
    MIBK 370.76
    2-propoxyethanol 475.16
    tert-butanol 492.96
    MTBE 527.88
    2-butoxyethanol 251.8
    propionic acid 453.21
    o-xylene 162.6
    formic acid 167.27
    diethyl ether 826.01
    m-xylene 166.05
    p-xylene 238.48
    chlorobenzene 548.34
    dimethyl carbonate 260.06
    n-octane 12.5
    formamide 399.56
    cyclopentanone 979.93
    2-pentanone 648.42
    anisole 509.93
    cyclopentyl methyl ether 434.8
    gamma-butyrolactone 1014.59
    1-methoxy-2-propanol 497.14
    pyridine 1061.24
    3-pentanone 499.94
    furfural 775.26
    n-dodecane 13.1
    diethylene glycol 309.64
    diisopropyl ether 156.97
    tert-amyl alcohol 445.11
    acetylacetone 669.36
    n-hexadecane 15.38
    acetophenone 426.77
    methyl propionate 582.24
    isopentyl acetate 435.93
    trichloroethylene 2365.39
    n-nonanol 124.93
    cyclohexanol 327.59
    benzyl alcohol 307.99
    2-ethylhexanol 189.9
    isooctanol 112.41
    dipropyl ether 231.45
    1,2-dichlorobenzene 470.02
    ethyl lactate 188.33
    propylene carbonate 537.96
    n-methylformamide 514.97
    2-pentanol 298.37
    n-pentane 33.92
    1-propoxy-2-propanol 338.75
    1-methoxy-2-propyl acetate 408.67
    2-(2-methoxypropoxy) propanol 326.57
    mesitylene 108.14
    ε-caprolactone 684.44
    p-cymene 88.76
    epichlorohydrin 1346.64
    1,1,1-trichloroethane 871.47
    2-aminoethanol 207.1
    morpholine-4-carbaldehyde 704.05
    sulfolane 983.45
    2,2,4-trimethylpentane 26.82
    2-methyltetrahydrofuran 703.75
    n-hexyl acetate 354.44
    isooctane 22.29
    2-(2-butoxyethoxy)ethanol 471.67
    sec-butyl acetate 335.62
    tert-butyl acetate 421.27
    decalin 49.35
    glycerin 172.11
    diglyme 888.64
    acrylic acid 411.56
    isopropyl myristate 130.37
    n-butyric acid 607.42
    acetyl acetate 459.13
    di(2-ethylhexyl) phthalate 117.6
    ethyl propionate 438.94
    nitromethane 1452.19
    1,2-diethoxyethane 569.03
    benzonitrile 455.21
    trioctyl phosphate 80.37
    1-bromopropane 660.81
    gamma-valerolactone 929.79
    n-decanol 92.39
    triethyl phosphate 149.95
    4-methyl-2-pentanol 171.66
    propionitrile 642.9
    vinylene carbonate 544.83
    1,1,2-trichlorotrifluoroethane 669.67
    DMS 353.08
    cumene 123.8
    2-octanol 95.95
    2-hexanone 542.72
    octyl acetate 164.13
    limonene 128.13
    1,2-dimethoxyethane 828.96
    ethyl orthosilicate 138.07
    tributyl phosphate 119.23
    diacetone alcohol 416.84
    N,N-dimethylaniline 260.54
    acrylonitrile 849.25
    aniline 371.08
    1,3-propanediol 302.54
    bromobenzene 588.54
    dibromomethane 1144.26
    1,1,2,2-tetrachloroethane 1839.66
    2-methyl-cyclohexyl acetate 241.83
    tetrabutyl urea 152.86
    diisobutyl methanol 108.9
    2-phenylethanol 265.79
    styrene 320.96
    dioctyl adipate 203.37
    dimethyl sulfate 365.2
    ethyl butyrate 359.78
    methyl lactate 214.08
    butyl lactate 180.92
    diethyl carbonate 263.17
    propanediol butyl ether 249.48
    triethyl orthoformate 210.85
    p-tert-butyltoluene 83.78
    methyl 4-tert-butylbenzoate 250.87
    morpholine 1113.29
    tert-butylamine 299.49
    n-dodecanol 69.79
    dimethoxymethane 643.94
    ethylene carbonate 422.66
    cyrene 248.08
    2-ethoxyethyl acetate 355.89
    2-ethylhexyl acetate 319.02
    1,2,4-trichlorobenzene 507.3
    4-methylpyridine 864.11
    dibutyl ether 245.32
    2,6-dimethyl-4-heptanol 108.9
    DEF 743.68
    dimethyl isosorbide 466.53
    tetrachloroethylene 927.82
    eugenol 277.69
    triacetin 333.47
    span 80 235.43
    1,4-butanediol 117.12
    1,1-dichloroethane 1182.39
    2-methyl-1-pentanol 318.7
    methyl formate 383.62
    2-methyl-1-butanol 356.01
    n-decane 20.6
    butyronitrile 581.96
    3,7-dimethyl-1-octanol 160.68
    1-chlorooctane 115.37
    1-chlorotetradecane 45.86
    n-nonane 18.99
    undecane 16.05
    tert-butylcyclohexane 45.38
    cyclooctane 19.06
    cyclopentanol 266.65
    tetrahydropyran 965.71
    tert-amyl methyl ether 371.79
    2,5,8-trioxanonane 585.9
    1-hexene 294.93
    2-isopropoxyethanol 322.14
    2,2,2-trifluoroethanol 177.48
    methyl butyrate 623.74

    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