(2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol

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  • Identifiers

    CAS number
    69618-94-6

    Molecular formula
    C11H12O4

    SMILES
    COC1=CC(=CC2=C1OCO2)/C=C/CO

    Safety labels

  • Odor profile

    Fragrance
    Sweet 60.58%
    Spicy 59.85%
    Floral 56.48%
    Vanilla 50.31%
    Balsamic 42.99%
    Powdery 37.66%
    Warm 30.52%
    Clove 26.82%
    Creamy 26.62%
    Cinnamon 26.01%

     

    Flavor
    Bitter 47.03%
    Spice 30.31%
    Floral 25.09%
    Sweet 24.77%
    Woody 23.81%
    Flower 22.86%
    Spicy 22.53%
    Parsley 20.79%
    Vanilla 20.78%
    Balsam 20.52%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.04 (neutral)

    Molecular weight
    208.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    382°C

    Flash point

    • 155.86 ˚C est.

  • Synonyms

    • 69618-94-6
    • 2-Propen-1-ol, 3-(7-methoxy-1,3-benzodioxol-5-yl)-, (2E)-
    • Compound NP-017381
    • SCHEMBL28361745
    • SCHEMBL30678732
    • DTXSID701215526
    • (2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol
    • HY-N10815
    • AKOS040734496
    • DA-61084
    • CS-0636630
    • (2E)-3-(7-Methoxy-1,3-benzodioxol-5-yl)-2-propen-1-ol
    • 69618-94-6

  • Applications

    For the compound (2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol, CAS 69618-94-6, it is commonly evaluated as a fragrance/aroma intermediate in the perfumery industry, serving as a building block for aroma chemicals with light, sweet, or vanilla-like notes; it may also be used in cosmetics/personal care formulations as a fragrance ingredient; in food flavor development it can be considered a precursor for aroma components; in industrial manufacturing it can act as an intermediate or monomer for specialty polymers, resins, and coating systems; and in coatings/inks applications it may be used as an aroma-active constituent or as part of synthesis routes for fragrance-related materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 50.61
    methanol 77.01
    isopropanol 34.74
    water 1.36
    ethyl acetate 44.56
    n-propanol 35.28
    acetone 85.3
    n-butanol 32.26
    acetonitrile 63.17
    DMF 177.9
    toluene 6.83
    isobutanol 26.4
    1,4-dioxane 105.59
    methyl acetate 57.73
    THF 110.42
    2-butanone 44.67
    n-pentanol 28.34
    sec-butanol 28.77
    n-hexane 0.72
    ethylene glycol 110.64
    NMP 92.58
    cyclohexane 2.04
    DMSO 318.04
    n-butyl acetate 29.63
    n-octanol 23.23
    chloroform 88.96
    n-propyl acetate 37.03
    acetic acid 109.03
    dichloromethane 91.63
    cyclohexanone 59.5
    propylene glycol 65.63
    isopropyl acetate 28.6
    DMAc 137.18
    2-ethoxyethanol 129.21
    isopentanol 33.83
    n-heptane 1.76
    ethyl formate 49.76
    1,2-dichloroethane 75.2
    n-hexanol 30.58
    2-methoxyethanol 210.86
    isobutyl acetate 27.19
    tetrachloromethane 13.44
    n-pentyl acetate 21.29
    transcutol 191.85
    n-heptanol 22.42
    ethylbenzene 8.07
    MIBK 31.19
    2-propoxyethanol 94.32
    tert-butanol 63.94
    MTBE 24.85
    2-butoxyethanol 60.43
    propionic acid 50.57
    o-xylene 10.46
    formic acid 101.3
    diethyl ether 20.27
    m-xylene 9.35
    p-xylene 11.75
    chlorobenzene 26.01
    dimethyl carbonate 47.16
    n-octane 1.64
    formamide 144.29
    cyclopentanone 83.68
    2-pentanone 35.52
    anisole 35.6
    cyclopentyl methyl ether 32.5
    gamma-butyrolactone 100.94
    1-methoxy-2-propanol 121.42
    pyridine 52.63
    3-pentanone 25.58
    furfural 122.77
    n-dodecane 2.58
    diethylene glycol 170.87
    diisopropyl ether 7.93
    tert-amyl alcohol 42.13
    acetylacetone 70.4
    n-hexadecane 2.83
    acetophenone 42.89
    methyl propionate 45.39
    isopentyl acetate 30.6
    trichloroethylene 122.33
    n-nonanol 22.25
    cyclohexanol 34.17
    benzyl alcohol 45.22
    2-ethylhexanol 21.1
    isooctanol 20.68
    dipropyl ether 15.47
    1,2-dichlorobenzene 34.44
    ethyl lactate 49.11
    propylene carbonate 63.04
    n-methylformamide 100.25
    2-pentanol 20.04
    n-pentane 0.78
    1-propoxy-2-propanol 57.86
    1-methoxy-2-propyl acetate 48.04
    2-(2-methoxypropoxy) propanol 70.66
    mesitylene 7.63
    ε-caprolactone 54.79
    p-cymene 11.23
    epichlorohydrin 129.46
    1,1,1-trichloroethane 45.58
    2-aminoethanol 87.58
    morpholine-4-carbaldehyde 139.82
    sulfolane 137.44
    2,2,4-trimethylpentane 1.65
    2-methyltetrahydrofuran 48.18
    n-hexyl acetate 31.5
    isooctane 1.37
    2-(2-butoxyethoxy)ethanol 84.08
    sec-butyl acetate 23.41
    tert-butyl acetate 34.44
    decalin 2.56
    glycerin 157.45
    diglyme 145.35
    acrylic acid 66.45
    isopropyl myristate 18.64
    n-butyric acid 55.77
    acetyl acetate 38.47
    di(2-ethylhexyl) phthalate 27.12
    ethyl propionate 30.95
    nitromethane 171.5
    1,2-diethoxyethane 40.17
    benzonitrile 46.35
    trioctyl phosphate 20.53
    1-bromopropane 20.15
    gamma-valerolactone 119.82
    n-decanol 18.91
    triethyl phosphate 26.61
    4-methyl-2-pentanol 18.74
    propionitrile 42.39
    vinylene carbonate 66.0
    1,1,2-trichlorotrifluoroethane 155.99
    DMS 41.17
    cumene 9.06
    2-octanol 14.82
    2-hexanone 32.95
    octyl acetate 23.04
    limonene 13.85
    1,2-dimethoxyethane 132.91
    ethyl orthosilicate 23.89
    tributyl phosphate 22.84
    diacetone alcohol 65.58
    N,N-dimethylaniline 27.7
    acrylonitrile 69.56
    aniline 30.97
    1,3-propanediol 105.35
    bromobenzene 22.68
    dibromomethane 50.66
    1,1,2,2-tetrachloroethane 99.38
    2-methyl-cyclohexyl acetate 30.86
    tetrabutyl urea 31.64
    diisobutyl methanol 15.75
    2-phenylethanol 41.41
    styrene 9.8
    dioctyl adipate 31.44
    dimethyl sulfate 88.9
    ethyl butyrate 27.98
    methyl lactate 71.49
    butyl lactate 32.62
    diethyl carbonate 27.64
    propanediol butyl ether 62.58
    triethyl orthoformate 26.14
    p-tert-butyltoluene 11.04
    methyl 4-tert-butylbenzoate 45.45
    morpholine 107.84
    tert-butylamine 25.96
    n-dodecanol 16.06
    dimethoxymethane 117.8
    ethylene carbonate 53.52
    cyrene 74.22
    2-ethoxyethyl acetate 39.58
    2-ethylhexyl acetate 23.01
    1,2,4-trichlorobenzene 41.74
    4-methylpyridine 42.04
    dibutyl ether 17.14
    2,6-dimethyl-4-heptanol 15.75
    DEF 51.8
    dimethyl isosorbide 88.05
    tetrachloroethylene 66.99
    eugenol 56.42
    triacetin 46.53
    span 80 47.49
    1,4-butanediol 56.57
    1,1-dichloroethane 45.02
    2-methyl-1-pentanol 28.63
    methyl formate 95.27
    2-methyl-1-butanol 27.69
    n-decane 3.17
    butyronitrile 35.55
    3,7-dimethyl-1-octanol 23.61
    1-chlorooctane 12.77
    1-chlorotetradecane 7.55
    n-nonane 2.64
    undecane 2.82
    tert-butylcyclohexane 2.22
    cyclooctane 1.08
    cyclopentanol 37.34
    tetrahydropyran 41.36
    tert-amyl methyl ether 21.65
    2,5,8-trioxanonane 116.3
    1-hexene 3.58
    2-isopropoxyethanol 77.36
    2,2,2-trifluoroethanol 78.19
    methyl butyrate 42.75

    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