3-(1,3-Benzodioxol-5-yl)-1-propen-1-ol

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  • Identifiers

    CAS number
    63785-57-9

    Molecular formula
    C10H10O3

    SMILES
    C1OC2=C(O1)C=C(C=C2)C/C=C/O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Spicy 52.21%
    Sweet 46.04%
    Floral 39.47%
    Green 27.7%
    Cinnamon 27.36%
    Vanilla 24.35%
    Phenolic 22.9%
    Smoky 22.69%
    Aromatic 22.51%
    Woody 22.46%

     

    Flavor
    Sweet 77.94%
    Spicy 54.62%
    Floral 54.41%
    Woody 49.17%
    Spice 48.2%
    Vanilla 42.27%
    Cinnamon 41.34%
    Balsam 38.9%
    Clove 38.61%
    Bitter 37.02%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.68 (neutral)

    Molecular weight
    178.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    303°C

    Flash point

    • 150.66 ˚C est.

  • Synonyms

    • 3'-Hydroxysafrole
    • 63785-57-9
    • 3-(1,3-Benzodioxol-5-yl)-1-propen-1-ol
    • 3'-Hydroxy-safrole
    • CCRIS 1088
    • 1-Propen-1-ol, 3-(1,3-benzodioxol-5-yl)-
    • 63785-57-9

  • Applications

    3-(1,3-Benzodioxol-5-yl)-1-propen-1-ol is primarily used as a chemical building block in fragrance and flavor chemistry, where the benzodioxole moiety contributes characteristic aroma notes and serves as an intermediate for benzodioxole-containing fragrance ingredients and derivatives. In cosmetics and personal care, it can function as a fragrance ingredient or precursor. In household products, it can be included in scented formulations for cleaners and air-refreshing products. In industrial manufacturing, it serves as an allyl-bearing intermediate for specialty polymers and coatings. In pharmaceutical research, it is evaluated as a scaffold for benzodioxole-containing compounds, enabling exploration of structure–activity relationships. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 110.55
    methanol 148.7
    isopropanol 84.89
    water 1.94
    ethyl acetate 93.83
    n-propanol 79.11
    acetone 94.89
    n-butanol 66.02
    acetonitrile 99.98
    DMF 149.42
    toluene 12.95
    isobutanol 51.5
    1,4-dioxane 193.68
    methyl acetate 95.5
    THF 140.32
    2-butanone 71.06
    n-pentanol 58.62
    sec-butanol 59.62
    n-hexane 0.53
    ethylene glycol 159.81
    NMP 49.73
    cyclohexane 1.03
    DMSO 252.63
    n-butyl acetate 34.0
    n-octanol 24.01
    chloroform 68.95
    n-propyl acetate 53.64
    acetic acid 119.0
    dichloromethane 80.01
    cyclohexanone 56.28
    propylene glycol 140.91
    isopropyl acetate 47.64
    DMAc 162.34
    2-ethoxyethanol 248.6
    isopentanol 61.32
    n-heptane 1.66
    ethyl formate 54.65
    1,2-dichloroethane 61.94
    n-hexanol 44.91
    2-methoxyethanol 353.24
    isobutyl acetate 37.39
    tetrachloromethane 7.52
    n-pentyl acetate 22.65
    transcutol 392.78
    n-heptanol 23.83
    ethylbenzene 10.12
    MIBK 46.69
    2-propoxyethanol 142.23
    tert-butanol 140.97
    MTBE 44.8
    2-butoxyethanol 69.24
    propionic acid 73.0
    o-xylene 13.25
    formic acid 141.48
    diethyl ether 37.72
    m-xylene 15.46
    p-xylene 14.13
    chlorobenzene 22.53
    dimethyl carbonate 57.24
    n-octane 1.38
    formamide 238.67
    cyclopentanone 71.26
    2-pentanone 53.97
    anisole 52.02
    cyclopentyl methyl ether 41.58
    gamma-butyrolactone 94.8
    1-methoxy-2-propanol 233.41
    pyridine 68.28
    3-pentanone 35.27
    furfural 105.81
    n-dodecane 2.1
    diethylene glycol 233.24
    diisopropyl ether 13.17
    tert-amyl alcohol 79.77
    acetylacetone 88.41
    n-hexadecane 2.29
    acetophenone 50.24
    methyl propionate 74.16
    isopentyl acetate 37.34
    trichloroethylene 109.69
    n-nonanol 23.57
    cyclohexanol 38.37
    benzyl alcohol 59.88
    2-ethylhexanol 24.22
    isooctanol 22.56
    dipropyl ether 21.53
    1,2-dichlorobenzene 25.37
    ethyl lactate 54.42
    propylene carbonate 56.88
    n-methylformamide 128.23
    2-pentanol 43.32
    n-pentane 0.56
    1-propoxy-2-propanol 80.43
    1-methoxy-2-propyl acetate 67.21
    2-(2-methoxypropoxy) propanol 88.52
    mesitylene 10.85
    ε-caprolactone 56.45
    p-cymene 11.04
    epichlorohydrin 143.99
    1,1,1-trichloroethane 35.47
    2-aminoethanol 167.39
    morpholine-4-carbaldehyde 140.74
    sulfolane 99.39
    2,2,4-trimethylpentane 1.44
    2-methyltetrahydrofuran 66.39
    n-hexyl acetate 34.49
    isooctane 1.5
    2-(2-butoxyethoxy)ethanol 116.93
    sec-butyl acetate 35.56
    tert-butyl acetate 52.8
    decalin 1.91
    glycerin 242.02
    diglyme 189.26
    acrylic acid 78.27
    isopropyl myristate 19.57
    n-butyric acid 81.92
    acetyl acetate 48.68
    di(2-ethylhexyl) phthalate 24.33
    ethyl propionate 45.83
    nitromethane 224.52
    1,2-diethoxyethane 71.31
    benzonitrile 45.68
    trioctyl phosphate 17.69
    1-bromopropane 17.73
    gamma-valerolactone 115.74
    n-decanol 20.05
    triethyl phosphate 25.65
    4-methyl-2-pentanol 34.57
    propionitrile 65.22
    vinylene carbonate 59.18
    1,1,2-trichlorotrifluoroethane 133.26
    DMS 46.93
    cumene 10.04
    2-octanol 16.7
    2-hexanone 43.52
    octyl acetate 23.83
    limonene 12.81
    1,2-dimethoxyethane 187.23
    ethyl orthosilicate 24.32
    tributyl phosphate 21.27
    diacetone alcohol 102.8
    N,N-dimethylaniline 33.22
    acrylonitrile 91.57
    aniline 44.75
    1,3-propanediol 190.51
    bromobenzene 18.91
    dibromomethane 34.15
    1,1,2,2-tetrachloroethane 81.55
    2-methyl-cyclohexyl acetate 31.49
    tetrabutyl urea 29.09
    diisobutyl methanol 19.35
    2-phenylethanol 48.18
    styrene 12.29
    dioctyl adipate 29.87
    dimethyl sulfate 81.71
    ethyl butyrate 32.68
    methyl lactate 84.19
    butyl lactate 31.4
    diethyl carbonate 30.27
    propanediol butyl ether 74.25
    triethyl orthoformate 29.84
    p-tert-butyltoluene 11.08
    methyl 4-tert-butylbenzoate 45.48
    morpholine 203.58
    tert-butylamine 44.7
    n-dodecanol 17.06
    dimethoxymethane 161.76
    ethylene carbonate 50.29
    cyrene 70.53
    2-ethoxyethyl acetate 49.46
    2-ethylhexyl acetate 26.28
    1,2,4-trichlorobenzene 30.8
    4-methylpyridine 51.16
    dibutyl ether 22.15
    2,6-dimethyl-4-heptanol 19.35
    DEF 61.37
    dimethyl isosorbide 100.69
    tetrachloroethylene 49.0
    eugenol 58.87
    triacetin 51.11
    span 80 54.21
    1,4-butanediol 102.0
    1,1-dichloroethane 46.09
    2-methyl-1-pentanol 48.15
    methyl formate 93.43
    2-methyl-1-butanol 48.42
    n-decane 2.66
    butyronitrile 50.94
    3,7-dimethyl-1-octanol 28.19
    1-chlorooctane 10.79
    1-chlorotetradecane 6.53
    n-nonane 2.2
    undecane 2.31
    tert-butylcyclohexane 2.02
    cyclooctane 0.8
    cyclopentanol 42.98
    tetrahydropyran 62.94
    tert-amyl methyl ether 35.2
    2,5,8-trioxanonane 149.32
    1-hexene 3.75
    2-isopropoxyethanol 142.11
    2,2,2-trifluoroethanol 73.91
    methyl butyrate 52.76

    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