2-Methoxy-4-{(2S,3S)-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol

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  • Identifiers

    CAS number
    119555-99-6

    Molecular formula
    C19H20O3

    SMILES
    C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 75.22%
    Sweet 66.66%
    Vanilla 51.86%
    Floral 47.38%
    Phenolic 46.75%
    Clove 42.07%
    Balsamic 41.74%
    Smoky 37.88%
    Powdery 37.3%
    Woody 32.58%

     

    Flavor
    Bitter 64.78%
    Spicy 34.4%
    Woody 31.09%
    Spice 29.56%
    Sweet 28.85%
    Clove 23.48%
    Floral 22.71%
    Flower 22.61%
    Vanilla 21.68%
    Parsley 20.81%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    7.83 (neutral)

    Molecular weight
    296.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    481°C

    Flash point

    • 177.59 ˚C est.

  • Synonyms

    • DTXSID701128896
    • 119555-99-6
    • 2-methoxy-4-[(2S,3S)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]phenol
    • 4-[(2S,3S)-2,3-Dihydro-3-methyl-5-(1E)-1-propen-1-yl-2-benzofuranyl]-2-methoxyphenol
    • 2-Methoxy-4-{(2S,3S)-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol
    • 119555-99-6

  • Applications

    Chemical name: 2-Methoxy-4-{(2S,3S)-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol; CAS number: 119555-99-6. Common applications include fragrance and odorant use in perfumery and personal care; potential use as a fragrance component in cosmetics; evaluation as a scent additive for household products such as cleaners and air fresheners; function as an intermediate in industrial manufacturing for the synthesis of more complex aromatic molecules; exploration as an additive in polymers/plastics as an antioxidant or stabilizer in niche formulations; and use as a building block in pharmaceutical research and development. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 82.45
    methanol 81.65
    isopropanol 64.48
    water 0.2
    ethyl acetate 214.63
    n-propanol 76.4
    acetone 131.56
    n-butanol 79.07
    acetonitrile 93.71
    DMF 138.76
    toluene 77.21
    isobutanol 55.63
    1,4-dioxane 300.32
    methyl acetate 151.59
    THF 417.86
    2-butanone 125.13
    n-pentanol 56.56
    sec-butanol 59.8
    n-hexane 3.66
    ethylene glycol 25.24
    NMP 63.63
    cyclohexane 10.43
    DMSO 146.4
    n-butyl acetate 94.21
    n-octanol 25.81
    chloroform 465.2
    n-propyl acetate 95.67
    acetic acid 121.78
    dichloromethane 452.76
    cyclohexanone 138.83
    propylene glycol 31.31
    isopropyl acetate 152.43
    DMAc 181.01
    2-ethoxyethanol 172.49
    isopentanol 86.38
    n-heptane 4.1
    ethyl formate 70.37
    1,2-dichloroethane 263.35
    n-hexanol 58.24
    2-methoxyethanol 243.25
    isobutyl acetate 85.74
    tetrachloromethane 38.62
    n-pentyl acetate 71.03
    transcutol 675.97
    n-heptanol 32.72
    ethylbenzene 39.13
    MIBK 111.55
    2-propoxyethanol 168.18
    tert-butanol 101.04
    MTBE 144.73
    2-butoxyethanol 99.61
    propionic acid 64.9
    o-xylene 41.49
    formic acid 45.36
    diethyl ether 211.4
    m-xylene 48.96
    p-xylene 43.45
    chlorobenzene 93.39
    dimethyl carbonate 118.17
    n-octane 3.05
    formamide 110.75
    cyclopentanone 171.6
    2-pentanone 123.51
    anisole 111.72
    cyclopentyl methyl ether 142.36
    gamma-butyrolactone 190.19
    1-methoxy-2-propanol 189.76
    pyridine 159.23
    3-pentanone 107.37
    furfural 163.4
    n-dodecane 3.23
    diethylene glycol 163.24
    diisopropyl ether 55.25
    tert-amyl alcohol 84.73
    acetylacetone 221.41
    n-hexadecane 3.78
    acetophenone 93.61
    methyl propionate 150.98
    isopentyl acetate 117.22
    trichloroethylene 468.03
    n-nonanol 29.67
    cyclohexanol 67.44
    benzyl alcohol 81.1
    2-ethylhexanol 40.45
    isooctanol 34.59
    dipropyl ether 58.49
    1,2-dichlorobenzene 94.14
    ethyl lactate 55.17
    propylene carbonate 103.9
    n-methylformamide 76.06
    2-pentanol 59.68
    n-pentane 4.46
    1-propoxy-2-propanol 102.34
    1-methoxy-2-propyl acetate 165.71
    2-(2-methoxypropoxy) propanol 124.35
    mesitylene 32.17
    ε-caprolactone 129.81
    p-cymene 26.5
    epichlorohydrin 331.59
    1,1,1-trichloroethane 167.73
    2-aminoethanol 46.43
    morpholine-4-carbaldehyde 183.58
    sulfolane 153.04
    2,2,4-trimethylpentane 5.76
    2-methyltetrahydrofuran 161.6
    n-hexyl acetate 83.4
    isooctane 4.9
    2-(2-butoxyethoxy)ethanol 172.65
    sec-butyl acetate 91.82
    tert-butyl acetate 167.43
    decalin 7.35
    glycerin 68.9
    diglyme 352.72
    acrylic acid 63.98
    isopropyl myristate 42.29
    n-butyric acid 117.24
    acetyl acetate 159.14
    di(2-ethylhexyl) phthalate 43.48
    ethyl propionate 96.98
    nitromethane 232.63
    1,2-diethoxyethane 203.64
    benzonitrile 81.35
    trioctyl phosphate 30.58
    1-bromopropane 107.47
    gamma-valerolactone 211.22
    n-decanol 23.56
    triethyl phosphate 53.21
    4-methyl-2-pentanol 51.23
    propionitrile 90.68
    vinylene carbonate 111.1
    1,1,2-trichlorotrifluoroethane 204.24
    DMS 114.68
    cumene 28.52
    2-octanol 23.55
    2-hexanone 74.2
    octyl acetate 48.39
    limonene 31.53
    1,2-dimethoxyethane 261.49
    ethyl orthosilicate 55.9
    tributyl phosphate 39.55
    diacetone alcohol 145.58
    N,N-dimethylaniline 61.8
    acrylonitrile 118.09
    aniline 87.19
    1,3-propanediol 102.26
    bromobenzene 107.44
    dibromomethane 239.87
    1,1,2,2-tetrachloroethane 311.65
    2-methyl-cyclohexyl acetate 79.82
    tetrabutyl urea 47.02
    diisobutyl methanol 32.89
    2-phenylethanol 85.84
    styrene 48.31
    dioctyl adipate 66.3
    dimethyl sulfate 127.26
    ethyl butyrate 75.11
    methyl lactate 73.43
    butyl lactate 56.41
    diethyl carbonate 66.4
    propanediol butyl ether 72.92
    triethyl orthoformate 71.29
    p-tert-butyltoluene 25.78
    methyl 4-tert-butylbenzoate 88.48
    morpholine 289.01
    tert-butylamine 52.08
    n-dodecanol 19.67
    dimethoxymethane 313.22
    ethylene carbonate 101.95
    cyrene 100.58
    2-ethoxyethyl acetate 147.71
    2-ethylhexyl acetate 81.99
    1,2,4-trichlorobenzene 107.11
    4-methylpyridine 122.8
    dibutyl ether 52.29
    2,6-dimethyl-4-heptanol 32.89
    DEF 121.51
    dimethyl isosorbide 193.67
    tetrachloroethylene 190.4
    eugenol 92.91
    triacetin 117.05
    span 80 77.15
    1,4-butanediol 38.6
    1,1-dichloroethane 187.72
    2-methyl-1-pentanol 65.31
    methyl formate 73.86
    2-methyl-1-butanol 68.65
    n-decane 5.04
    butyronitrile 78.15
    3,7-dimethyl-1-octanol 38.06
    1-chlorooctane 22.52
    1-chlorotetradecane 11.41
    n-nonane 4.04
    undecane 3.86
    tert-butylcyclohexane 6.81
    cyclooctane 4.27
    cyclopentanol 55.3
    tetrahydropyran 208.46
    tert-amyl methyl ether 97.94
    2,5,8-trioxanonane 246.26
    1-hexene 19.63
    2-isopropoxyethanol 136.14
    2,2,2-trifluoroethanol 56.55
    methyl butyrate 91.03

    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