1'-Hydroxyestragole

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  • Identifiers

    CAS number
    51410-44-7

    Molecular formula
    C10H12O2

    SMILES
    COC1=CC=C(C=C1)C(C=C)O

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Sweet 75.25%
    Floral 57.95%
    Vanilla 50.64%
    Spicy 50.09%
    Balsamic 43.52%
    Anisic 42.07%
    Herbal 40.62%
    Almond 37.66%
    Cherry 37.54%
    Green 36.97%

     

    Flavor
    Sweet 73.65%
    Floral 44.99%
    Fruity 43.41%
    Bitter 39.46%
    Spicy 37.97%
    Balsam 36.68%
    Powdery 34.27%
    Vanilla 33.26%
    Cinnamon 27.87%
    Chocolate 26.9%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.24 (neutral)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    274°C

    Flash point

    • 117.46 ˚C est.

  • Synonyms

    • 1'-Hydroxyestragole
    • 51410-44-7
    • alpha-Ethenyl-4-methoxybenzenemethanol
    • DTXSID6020723
    • RefChem:70673
    • DTXCID00723
    • 1-(4-methoxyphenyl)prop-2-en-1-ol
    • 1-Hydroxyestragole
    • Estragole, 1'-hydroxy-
    • CCRIS 1873
    • BRN 1939006
    • MFCD01732658
    • 1-[4-(methyloxy)phenyl]prop-2-en-1-ol
    • BENZYL ALCOHOL, p-METHOXY-alpha-VINYL-
    • vinyl-p-methoxyphenylcarbinol
    • 3-06-00-05032 (Beilstein Handbook Reference)
    • Vinyl-4-methoxy phenylcarbinol
    • CHEMBL181994
    • SCHEMBL1689680
    • SCHEMBL5693740
    • 4-methoxy-alpha-vinylbenzyl alcohol
    • BCA41044
    • AKOS006279321
    • 1-(4-Methoxy-phenyl)-prop-2-en-1-ol
    • SY503383
    • DS-016032
    • EN300-208408
    • Q63088225
    • 51410-44-7

  • Applications

    1'-Hydroxyestragole (CAS 51410-44-7) is primarily used as an intermediate in fragrance chemistry, serving as a precursor for hydroxy-substituted aroma compounds used in perfumes and scented products. It is also employed as a building block in flavor chemistry, supporting the synthesis of aroma-related derivatives. In cosmetics and personal care, it may appear as an intermediate in fragrance ingredient formulations or as a starting point for further derivatization of aroma compounds in product formulations. In industrial research and development, it is evaluated as a synthetic intermediate for preparing related derivatives of 1'-Hydroxyestragole and for studying structure–activity relationships in aroma chemistry. Its use is typically as an intermediate or precursor and is subject to regulatory requirements and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 279.06
    methanol 328.88
    isopropanol 188.95
    water 1.27
    ethyl acetate 412.58
    n-propanol 254.32
    acetone 406.6
    n-butanol 204.39
    acetonitrile 275.57
    DMF 502.59
    toluene 74.85
    isobutanol 134.84
    1,4-dioxane 553.06
    methyl acetate 378.93
    THF 696.29
    2-butanone 355.01
    n-pentanol 150.07
    sec-butanol 171.71
    n-hexane 10.79
    ethylene glycol 98.95
    NMP 405.43
    cyclohexane 17.26
    DMSO 1132.64
    n-butyl acetate 199.23
    n-octanol 41.61
    chloroform 374.81
    n-propyl acetate 194.99
    acetic acid 360.52
    dichloromethane 437.12
    cyclohexanone 327.4
    propylene glycol 122.99
    isopropyl acetate 167.19
    DMAc 431.34
    2-ethoxyethanol 375.02
    isopentanol 165.5
    n-heptane 7.65
    ethyl formate 176.82
    1,2-dichloroethane 411.26
    n-hexanol 120.89
    2-methoxyethanol 512.81
    isobutyl acetate 98.12
    tetrachloromethane 62.51
    n-pentyl acetate 72.07
    transcutol 1537.64
    n-heptanol 42.92
    ethylbenzene 41.34
    MIBK 149.64
    2-propoxyethanol 265.07
    tert-butanol 333.4
    MTBE 303.81
    2-butoxyethanol 121.35
    propionic acid 241.25
    o-xylene 55.66
    formic acid 228.11
    diethyl ether 403.58
    m-xylene 50.56
    p-xylene 44.91
    chlorobenzene 136.72
    dimethyl carbonate 144.76
    n-octane 2.62
    formamide 486.42
    cyclopentanone 461.9
    2-pentanone 269.58
    anisole 175.85
    cyclopentyl methyl ether 272.18
    gamma-butyrolactone 558.68
    1-methoxy-2-propanol 323.89
    pyridine 314.93
    3-pentanone 214.01
    furfural 434.15
    n-dodecane 2.26
    diethylene glycol 243.5
    diisopropyl ether 78.46
    tert-amyl alcohol 254.16
    acetylacetone 306.89
    n-hexadecane 2.67
    acetophenone 149.47
    methyl propionate 304.41
    isopentyl acetate 164.77
    trichloroethylene 710.66
    n-nonanol 38.69
    cyclohexanol 141.2
    benzyl alcohol 122.64
    2-ethylhexanol 73.77
    isooctanol 37.71
    dipropyl ether 111.26
    1,2-dichlorobenzene 136.71
    ethyl lactate 91.2
    propylene carbonate 237.64
    n-methylformamide 332.37
    2-pentanol 132.03
    n-pentane 11.23
    1-propoxy-2-propanol 178.0
    1-methoxy-2-propyl acetate 225.96
    2-(2-methoxypropoxy) propanol 188.84
    mesitylene 37.58
    ε-caprolactone 288.26
    p-cymene 33.33
    epichlorohydrin 680.49
    1,1,1-trichloroethane 251.78
    2-aminoethanol 179.62
    morpholine-4-carbaldehyde 458.54
    sulfolane 648.77
    2,2,4-trimethylpentane 11.96
    2-methyltetrahydrofuran 441.85
    n-hexyl acetate 104.14
    isooctane 8.51
    2-(2-butoxyethoxy)ethanol 260.51
    sec-butyl acetate 118.4
    tert-butyl acetate 221.51
    decalin 12.0
    glycerin 192.24
    diglyme 515.95
    acrylic acid 232.25
    isopropyl myristate 43.6
    n-butyric acid 247.99
    acetyl acetate 190.77
    di(2-ethylhexyl) phthalate 47.47
    ethyl propionate 160.16
    nitromethane 800.14
    1,2-diethoxyethane 319.6
    benzonitrile 124.01
    trioctyl phosphate 31.51
    1-bromopropane 160.96
    gamma-valerolactone 510.37
    n-decanol 27.93
    triethyl phosphate 76.77
    4-methyl-2-pentanol 75.74
    propionitrile 201.47
    vinylene carbonate 209.07
    1,1,2-trichlorotrifluoroethane 439.01
    DMS 148.07
    cumene 33.13
    2-octanol 26.87
    2-hexanone 182.2
    octyl acetate 51.41
    limonene 51.55
    1,2-dimethoxyethane 465.51
    ethyl orthosilicate 76.07
    tributyl phosphate 51.72
    diacetone alcohol 255.6
    N,N-dimethylaniline 103.12
    acrylonitrile 257.88
    aniline 166.04
    1,3-propanediol 232.2
    bromobenzene 121.59
    dibromomethane 255.43
    1,1,2,2-tetrachloroethane 489.06
    2-methyl-cyclohexyl acetate 107.12
    tetrabutyl urea 62.06
    diisobutyl methanol 47.19
    2-phenylethanol 104.87
    styrene 57.92
    dioctyl adipate 78.5
    dimethyl sulfate 262.74
    ethyl butyrate 139.54
    methyl lactate 131.83
    butyl lactate 76.9
    diethyl carbonate 106.5
    propanediol butyl ether 134.11
    triethyl orthoformate 105.89
    p-tert-butyltoluene 33.03
    methyl 4-tert-butylbenzoate 106.85
    morpholine 625.15
    tert-butylamine 169.89
    n-dodecanol 21.03
    dimethoxymethane 401.83
    ethylene carbonate 177.24
    cyrene 164.78
    2-ethoxyethyl acetate 169.64
    2-ethylhexyl acetate 125.35
    1,2,4-trichlorobenzene 171.36
    4-methylpyridine 231.91
    dibutyl ether 76.35
    2,6-dimethyl-4-heptanol 47.19
    DEF 286.77
    dimethyl isosorbide 279.42
    tetrachloroethylene 313.63
    eugenol 113.22
    triacetin 154.45
    span 80 117.1
    1,4-butanediol 95.91
    1,1-dichloroethane 267.37
    2-methyl-1-pentanol 133.91
    methyl formate 251.26
    2-methyl-1-butanol 151.54
    n-decane 4.04
    butyronitrile 162.12
    3,7-dimethyl-1-octanol 56.63
    1-chlorooctane 25.49
    1-chlorotetradecane 9.88
    n-nonane 3.7
    undecane 2.89
    tert-butylcyclohexane 11.94
    cyclooctane 6.67
    cyclopentanol 155.31
    tetrahydropyran 429.14
    tert-amyl methyl ether 199.53
    2,5,8-trioxanonane 328.8
    1-hexene 50.76
    2-isopropoxyethanol 226.01
    2,2,2-trifluoroethanol 146.91
    methyl butyrate 193.38

    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