1'-Acetoxyestragole

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  • Identifiers

    CAS number
    61691-82-5

    Molecular formula
    C12H14O3

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

    Safety labels

  • Odor profile

    Fragrance
    Floral 70.41%
    Sweet 64.59%
    Fruity 58.86%
    Spicy 48.87%
    Balsamic 43.01%
    Green 38.75%
    Woody 38.03%
    Anisic 37.85%
    Herbal 37.5%
    Cherry 34.23%

     

    Flavor
    Fruity 71.98%
    Sweet 69.11%
    Floral 52.47%
    Powdery 38.21%
    Grape 34.38%
    Berry 30.18%
    Spicy 29.17%
    Creamy 27.25%
    Balsam 27.15%
    Jam 26.55%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.06 (neutral)

    Molecular weight
    206.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    275°C

    Flash point

    • 125.33 ˚C est.

  • Synonyms

    • 1'-Acetoxyestragole
    • 61691-82-5
    • 8VZD55L8YG
    • RefChem:70661
    • alpha-Ethenyl-4-methoxybenzenemethanol acetate
    • BRN 3050741
    • DTXSID80977261
    • p-Methoxy-alpha-vinylbenzyl alcohol acetate (ester)
    • Benzenemethanol, alpha-ethenyl-4-methoxy-, acetate
    • 1-(4-METHOXYPHENYL)PROP-2-EN-1-YL ACETATE
    • SCHEMBL29034768
    • 1-(4-methoxyphenyl)allyl acetate
    • BENZYL ALCOHOL, p-METHOXY-alpha-VINYL-, ACETATE (ester)
    • 1-(4-methoxyphenyl) allyl acetate
    • Benzenemethanol, alpha-ethenyl-4-methoxy-, 1-acetate
    • 61691-82-5

  • Applications

    1'-Acetoxyestragole (CAS 61691-82-5) is primarily encountered as a fragrance-related intermediate and odor-active compound; in perfumery and cosmetics, it can serve as a fragrance ingredient or aroma component, contributing to green and floral notes; it is also considered an intermediate in organic synthesis for specialty aroma chemicals and related formulations; in household products and coatings/inks, it may be used as a scent additive or odor modifier; its use is typically subject to regulatory frameworks and formulation limits, and may vary by locale.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 105.82
    methanol 134.27
    isopropanol 80.89
    water 0.57
    ethyl acetate 152.08
    n-propanol 74.01
    acetone 237.51
    n-butanol 73.83
    acetonitrile 146.88
    DMF 375.71
    toluene 51.58
    isobutanol 58.25
    1,4-dioxane 285.33
    methyl acetate 178.2
    THF 350.01
    2-butanone 169.27
    n-pentanol 69.3
    sec-butanol 73.03
    n-hexane 6.28
    ethylene glycol 53.68
    NMP 294.8
    cyclohexane 5.85
    DMSO 620.11
    n-butyl acetate 102.81
    n-octanol 36.43
    chloroform 350.21
    n-propyl acetate 95.39
    acetic acid 149.03
    dichloromethane 426.39
    cyclohexanone 183.31
    propylene glycol 67.41
    isopropyl acetate 79.98
    DMAc 509.02
    2-ethoxyethanol 195.85
    isopentanol 73.36
    n-heptane 4.13
    ethyl formate 89.68
    1,2-dichloroethane 260.65
    n-hexanol 60.68
    2-methoxyethanol 243.84
    isobutyl acetate 64.68
    tetrachloromethane 27.35
    n-pentyl acetate 49.72
    transcutol 578.78
    n-heptanol 27.4
    ethylbenzene 45.82
    MIBK 84.29
    2-propoxyethanol 147.71
    tert-butanol 164.84
    MTBE 128.62
    2-butoxyethanol 71.66
    propionic acid 95.35
    o-xylene 50.35
    formic acid 74.44
    diethyl ether 116.91
    m-xylene 49.06
    p-xylene 57.4
    chlorobenzene 96.25
    dimethyl carbonate 85.66
    n-octane 2.8
    formamide 128.32
    cyclopentanone 231.95
    2-pentanone 116.44
    anisole 137.0
    cyclopentyl methyl ether 122.15
    gamma-butyrolactone 275.58
    1-methoxy-2-propanol 170.39
    pyridine 141.07
    3-pentanone 107.26
    furfural 263.93
    n-dodecane 3.67
    diethylene glycol 154.13
    diisopropyl ether 32.9
    tert-amyl alcohol 120.75
    acetylacetone 178.9
    n-hexadecane 4.18
    acetophenone 126.14
    methyl propionate 131.6
    isopentyl acetate 92.87
    trichloroethylene 429.63
    n-nonanol 33.86
    cyclohexanol 68.95
    benzyl alcohol 94.15
    2-ethylhexanol 44.85
    isooctanol 26.1
    dipropyl ether 54.66
    1,2-dichlorobenzene 103.71
    ethyl lactate 67.16
    propylene carbonate 149.11
    n-methylformamide 130.5
    2-pentanol 50.0
    n-pentane 3.3
    1-propoxy-2-propanol 99.82
    1-methoxy-2-propyl acetate 123.91
    2-(2-methoxypropoxy) propanol 130.96
    mesitylene 31.52
    ε-caprolactone 160.39
    p-cymene 30.35
    epichlorohydrin 350.92
    1,1,1-trichloroethane 168.28
    2-aminoethanol 74.4
    morpholine-4-carbaldehyde 330.44
    sulfolane 365.35
    2,2,4-trimethylpentane 6.22
    2-methyltetrahydrofuran 200.67
    n-hexyl acetate 84.46
    isooctane 4.11
    2-(2-butoxyethoxy)ethanol 151.9
    sec-butyl acetate 70.39
    tert-butyl acetate 108.11
    decalin 10.51
    glycerin 110.68
    diglyme 281.66
    acrylic acid 94.16
    isopropyl myristate 40.61
    n-butyric acid 104.67
    acetyl acetate 106.91
    di(2-ethylhexyl) phthalate 46.37
    ethyl propionate 91.86
    nitromethane 309.12
    1,2-diethoxyethane 153.75
    benzonitrile 102.64
    trioctyl phosphate 29.08
    1-bromopropane 108.53
    gamma-valerolactone 288.63
    n-decanol 27.63
    triethyl phosphate 61.17
    4-methyl-2-pentanol 37.68
    propionitrile 99.68
    vinylene carbonate 142.64
    1,1,2-trichlorotrifluoroethane 226.33
    DMS 117.24
    cumene 36.56
    2-octanol 22.16
    2-hexanone 100.59
    octyl acetate 48.34
    limonene 40.94
    1,2-dimethoxyethane 317.07
    ethyl orthosilicate 56.79
    tributyl phosphate 43.65
    diacetone alcohol 134.14
    N,N-dimethylaniline 97.62
    acrylonitrile 130.57
    aniline 84.57
    1,3-propanediol 108.02
    bromobenzene 103.31
    dibromomethane 236.46
    1,1,2,2-tetrachloroethane 340.55
    2-methyl-cyclohexyl acetate 80.28
    tetrabutyl urea 60.9
    diisobutyl methanol 30.84
    2-phenylethanol 79.99
    styrene 56.8
    dioctyl adipate 67.31
    dimethyl sulfate 178.37
    ethyl butyrate 85.71
    methyl lactate 84.02
    butyl lactate 53.67
    diethyl carbonate 74.56
    propanediol butyl ether 83.2
    triethyl orthoformate 67.06
    p-tert-butyltoluene 29.37
    methyl 4-tert-butylbenzoate 96.75
    morpholine 282.97
    tert-butylamine 78.27
    n-dodecanol 22.96
    dimethoxymethane 221.02
    ethylene carbonate 115.48
    cyrene 131.64
    2-ethoxyethyl acetate 98.22
    2-ethylhexyl acetate 73.49
    1,2,4-trichlorobenzene 127.24
    4-methylpyridine 152.64
    dibutyl ether 58.87
    2,6-dimethyl-4-heptanol 30.84
    DEF 154.15
    dimethyl isosorbide 196.51
    tetrachloroethylene 169.85
    eugenol 97.38
    triacetin 113.74
    span 80 81.47
    1,4-butanediol 57.58
    1,1-dichloroethane 198.93
    2-methyl-1-pentanol 72.84
    methyl formate 124.47
    2-methyl-1-butanol 65.02
    n-decane 5.5
    butyronitrile 96.38
    3,7-dimethyl-1-octanol 43.94
    1-chlorooctane 27.27
    1-chlorotetradecane 13.86
    n-nonane 4.8
    undecane 4.38
    tert-butylcyclohexane 10.89
    cyclooctane 2.68
    cyclopentanol 75.64
    tetrahydropyran 170.13
    tert-amyl methyl ether 99.75
    2,5,8-trioxanonane 216.05
    1-hexene 32.35
    2-isopropoxyethanol 126.29
    2,2,2-trifluoroethanol 70.2
    methyl butyrate 117.76

    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