Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-benzoate

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  • Identifiers

    CAS number
    4194-00-7

    Molecular formula
    C17H16O3

    SMILES
    CC=CC1=CC(=C(C=C1)OC(=O)C2=CC=CC=C2)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Balsamic 72.64%
    Spicy 72.56%
    Sweet 69.56%
    Floral 68.12%
    Clove 50.58%
    Warm 42.96%
    Woody 42.36%
    Powdery 42.28%
    Cinnamon 41.22%
    Vanilla 37.14%

     

    Flavor
    Balsam 49.41%
    Sweet 48.86%
    Floral 41.15%
    Bitter 31.89%
    Spicy 31.17%
    Balsamic 30.86%
    Woody 30.79%
    Herbal 29.18%
    Powdery 28.53%
    Flower 26.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.12 (neutral)

    Molecular weight
    268.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    384°C

    Flash point

    • 163.94 ˚C est.

  • Synonyms

    • 4194-00-7
    • Phenol, 2-methoxy-4-(1-propenyl)-, benzoate
    • DTXSID80863337
    • Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-benzoate
    • (2-methoxy-4-prop-1-enylphenyl) benzoate
    • EINECS 224-074-0
    • AI3-02948
    • Isoeugenol-benzoat
    • isoeugenyl benzoate
    • SCHEMBL11610151
    • DTXCID40811970
    • UREJOPRZQKQYLG-UHFFFAOYSA-N
    • DB-251562
    • NS00012701
    • NS00083400

  • Applications

    Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-benzoate (CAS 4194-00-7) is primarily used as a fragrance ingredient and fixative in perfumery and cosmetics, contributing scent stability and longevity; it may also serve as a fragrance component in household products such as cleaners and air fresheners; in coatings, inks, and adhesives, it can act as a fragrance additive or processing aid, helping to impart aroma and aiding formulation; in polymer and plastics formulations it may function as a plasticizer or processing modifier under appropriate regulatory controls; and in industrial manufacturing it is often evaluated as an intermediate for the synthesis of other aroma compounds or specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 138.89
    methanol 146.42
    isopropanol 71.41
    water 0.05
    ethyl acetate 836.39
    n-propanol 132.61
    acetone 650.18
    n-butanol 125.87
    acetonitrile 520.06
    DMF 792.16
    toluene 788.61
    isobutanol 91.31
    1,4-dioxane 482.2
    methyl acetate 662.93
    THF 813.67
    2-butanone 680.54
    n-pentanol 83.13
    sec-butanol 122.84
    n-hexane 17.84
    ethylene glycol 21.78
    NMP 665.67
    cyclohexane 59.95
    DMSO 585.02
    n-butyl acetate 294.13
    n-octanol 38.88
    chloroform 2362.63
    n-propyl acetate 298.7
    acetic acid 250.78
    dichloromethane 3171.24
    cyclohexanone 838.93
    propylene glycol 35.62
    isopropyl acetate 343.94
    DMAc 879.29
    2-ethoxyethanol 193.11
    isopentanol 123.44
    n-heptane 11.89
    ethyl formate 220.89
    1,2-dichloroethane 2337.63
    n-hexanol 90.92
    2-methoxyethanol 331.43
    isobutyl acetate 166.75
    tetrachloromethane 124.65
    n-pentyl acetate 143.69
    transcutol 802.22
    n-heptanol 45.98
    ethylbenzene 195.82
    MIBK 267.74
    2-propoxyethanol 212.27
    tert-butanol 129.94
    MTBE 277.39
    2-butoxyethanol 116.76
    propionic acid 218.52
    o-xylene 246.1
    formic acid 65.85
    diethyl ether 580.16
    m-xylene 270.01
    p-xylene 201.91
    chlorobenzene 798.31
    dimethyl carbonate 386.61
    n-octane 6.24
    formamide 240.52
    cyclopentanone 969.71
    2-pentanone 559.74
    anisole 414.41
    cyclopentyl methyl ether 466.49
    gamma-butyrolactone 939.8
    1-methoxy-2-propanol 237.47
    pyridine 1179.53
    3-pentanone 614.25
    furfural 743.93
    n-dodecane 5.67
    diethylene glycol 134.71
    diisopropyl ether 104.42
    tert-amyl alcohol 152.6
    acetylacetone 683.29
    n-hexadecane 6.9
    acetophenone 362.0
    methyl propionate 727.35
    isopentyl acetate 249.4
    trichloroethylene 3663.07
    n-nonanol 39.5
    cyclohexanol 193.64
    benzyl alcohol 227.09
    2-ethylhexanol 71.45
    isooctanol 44.62
    dipropyl ether 115.89
    1,2-dichlorobenzene 595.09
    ethyl lactate 99.3
    propylene carbonate 420.81
    n-methylformamide 316.33
    2-pentanol 104.27
    n-pentane 16.56
    1-propoxy-2-propanol 132.55
    1-methoxy-2-propyl acetate 296.14
    2-(2-methoxypropoxy) propanol 147.64
    mesitylene 118.09
    ε-caprolactone 595.7
    p-cymene 67.18
    epichlorohydrin 1651.19
    1,1,1-trichloroethane 1110.99
    2-aminoethanol 58.12
    morpholine-4-carbaldehyde 534.63
    sulfolane 879.23
    2,2,4-trimethylpentane 15.91
    2-methyltetrahydrofuran 547.53
    n-hexyl acetate 178.89
    isooctane 10.64
    2-(2-butoxyethoxy)ethanol 188.54
    sec-butyl acetate 220.22
    tert-butyl acetate 322.55
    decalin 29.73
    glycerin 61.12
    diglyme 501.84
    acrylic acid 228.22
    isopropyl myristate 70.55
    n-butyric acid 296.64
    acetyl acetate 469.62
    di(2-ethylhexyl) phthalate 67.36
    ethyl propionate 321.5
    nitromethane 894.28
    1,2-diethoxyethane 313.49
    benzonitrile 360.9
    trioctyl phosphate 41.56
    1-bromopropane 865.27
    gamma-valerolactone 821.04
    n-decanol 29.65
    triethyl phosphate 102.53
    4-methyl-2-pentanol 63.5
    propionitrile 394.58
    vinylene carbonate 427.13
    1,1,2-trichlorotrifluoroethane 608.42
    DMS 304.92
    cumene 86.51
    2-octanol 34.13
    2-hexanone 265.11
    octyl acetate 84.51
    limonene 93.77
    1,2-dimethoxyethane 444.22
    ethyl orthosilicate 95.09
    tributyl phosphate 60.71
    diacetone alcohol 268.83
    N,N-dimethylaniline 180.83
    acrylonitrile 614.53
    aniline 528.07
    1,3-propanediol 106.75
    bromobenzene 978.84
    dibromomethane 1792.23
    1,1,2,2-tetrachloroethane 2326.13
    2-methyl-cyclohexyl acetate 154.14
    tetrabutyl urea 79.1
    diisobutyl methanol 50.03
    2-phenylethanol 183.91
    styrene 320.13
    dioctyl adipate 116.1
    dimethyl sulfate 494.78
    ethyl butyrate 207.21
    methyl lactate 173.82
    butyl lactate 91.13
    diethyl carbonate 161.25
    propanediol butyl ether 81.65
    triethyl orthoformate 134.19
    p-tert-butyltoluene 62.94
    methyl 4-tert-butylbenzoate 168.81
    morpholine 603.92
    tert-butylamine 76.42
    n-dodecanol 24.35
    dimethoxymethane 621.6
    ethylene carbonate 330.18
    cyrene 160.37
    2-ethoxyethyl acetate 256.53
    2-ethylhexyl acetate 202.34
    1,2,4-trichlorobenzene 671.69
    4-methylpyridine 955.2
    dibutyl ether 103.23
    2,6-dimethyl-4-heptanol 50.03
    DEF 654.64
    dimethyl isosorbide 304.53
    tetrachloroethylene 1163.27
    eugenol 151.46
    triacetin 214.44
    span 80 96.29
    1,4-butanediol 33.89
    1,1-dichloroethane 1473.71
    2-methyl-1-pentanol 109.95
    methyl formate 272.36
    2-methyl-1-butanol 139.69
    n-decane 8.7
    butyronitrile 300.66
    3,7-dimethyl-1-octanol 54.39
    1-chlorooctane 52.62
    1-chlorotetradecane 22.1
    n-nonane 7.73
    undecane 6.7
    tert-butylcyclohexane 22.19
    cyclooctane 20.1
    cyclopentanol 144.42
    tetrahydropyran 605.22
    tert-amyl methyl ether 245.39
    2,5,8-trioxanonane 318.66
    1-hexene 93.95
    2-isopropoxyethanol 146.1
    2,2,2-trifluoroethanol 100.76
    methyl butyrate 359.24

    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