(3aS,5R)-4,5-Dihydro-7-methoxy-1,5,8-trimethylnaphtho(2,1-b)furan-2(3aH)-one

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  • Identifiers

    CAS number
    123914-48-7

    Molecular formula
    C16H18O3

    SMILES
    C[C@@H]1C[C@H]2C(=C(C(=O)O2)C)C3=C1C=C(C(=C3)C)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 63.78%
    Powdery 40.71%
    Phenolic 37.28%
    Vanilla 36.71%
    Spicy 34.27%
    Coumarinic 31.64%
    Floral 31.14%
    Creamy 30.76%
    Hay 30.43%
    Coconut 26.63%

     

    Flavor
    Bitter 80.87%
    Parsley 21.5%
    Lovage 21.29%
    Cedarleaf 20.56%
    Ripe apricot 20.39%
    Red fruit 20.11%
    Basil 19.1%
    Leaves 19.06%
    Outdoor 18.84%
    Sweet-like 18.79%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.02 (neutral)

    Molecular weight
    258.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    508°C

    Flash point

    • 186.19 ˚C est.

  • Synonyms

    • Heritonin
    • 123914-48-7
    • DTXSID10154144
    • (3aS,5R)-7-methoxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
    • Naphtho(2,1-b)furan-2(3aH)-one, 4,5-dihydro-7-methoxy-1,5,8-trimethyl-, (3aS-trans)-
    • (3aS,5R)-7-methoxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo(e)(1)benzofuran-2-one
    • RefChem:905971
    • DTXCID4076635
    • (3aS,5R)-7-methoxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo(e)benzofuran-2-one
    • (3aS,5R)-4,5-Dihydro-7-methoxy-1,5,8-trimethylnaphtho(2,1-b)furan-2(3aH)-one
    • C09936
    • CHEBI:5676
    • Q27106858
    • (3aS,5R)-7-Methoxy-1,5,8-trimethyl-4,5-dihydronaphtho[2,1-b]furan-2(3aH)-one
    • 123914-48-7

  • Applications

    For the compound (3aS,5R)-4,5-Dihydro-7-methoxy-1,5,8-trimethylnaphtho(2,1-b)furan-2(3aH)-one (CAS 123914-48-7), practical applications include fragrance and cosmetic formulations as an odorant or fragrance ingredient; serving as a pharmaceutical synthesis intermediate and a chiral building block; providing a precursor for agrochemical synthesis; acting as a chiral building block for specialty polymers and plastics; and may be considered a flexible industrial chemical intermediate, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 43.19
    methanol 47.62
    isopropanol 39.39
    water 0.1
    ethyl acetate 97.47
    n-propanol 46.93
    acetone 106.08
    n-butanol 50.49
    acetonitrile 47.02
    DMF 156.32
    toluene 125.92
    isobutanol 37.24
    1,4-dioxane 225.3
    methyl acetate 112.08
    THF 191.41
    2-butanone 133.2
    n-pentanol 49.36
    sec-butanol 31.03
    n-hexane 1.01
    ethylene glycol 11.38
    NMP 132.93
    cyclohexane 3.98
    DMSO 68.87
    n-butyl acetate 110.44
    n-octanol 27.72
    chloroform 446.3
    n-propyl acetate 104.44
    acetic acid 61.49
    dichloromethane 405.71
    cyclohexanone 203.96
    propylene glycol 9.74
    isopropyl acetate 70.96
    DMAc 148.16
    2-ethoxyethanol 90.03
    isopentanol 49.02
    n-heptane 1.28
    ethyl formate 89.91
    1,2-dichloroethane 187.23
    n-hexanol 55.65
    2-methoxyethanol 105.62
    isobutyl acetate 91.01
    tetrachloromethane 46.65
    n-pentyl acetate 93.93
    transcutol 143.11
    n-heptanol 40.54
    ethylbenzene 57.42
    MIBK 64.69
    2-propoxyethanol 125.81
    tert-butanol 45.47
    MTBE 33.82
    2-butoxyethanol 89.2
    propionic acid 51.68
    o-xylene 65.61
    formic acid 22.86
    diethyl ether 35.25
    m-xylene 69.23
    p-xylene 87.93
    chlorobenzene 152.21
    dimethyl carbonate 54.93
    n-octane 1.56
    formamide 46.58
    cyclopentanone 195.82
    2-pentanone 90.7
    anisole 100.72
    cyclopentyl methyl ether 62.89
    gamma-butyrolactone 194.26
    1-methoxy-2-propanol 66.16
    pyridine 280.22
    3-pentanone 73.75
    furfural 237.13
    n-dodecane 2.26
    diethylene glycol 92.16
    diisopropyl ether 14.03
    tert-amyl alcohol 33.08
    acetylacetone 117.26
    n-hexadecane 2.78
    acetophenone 123.41
    methyl propionate 76.81
    isopentyl acetate 108.19
    trichloroethylene 444.83
    n-nonanol 30.21
    cyclohexanol 51.17
    benzyl alcohol 126.79
    2-ethylhexanol 37.39
    isooctanol 36.98
    dipropyl ether 22.88
    1,2-dichlorobenzene 132.03
    ethyl lactate 42.72
    propylene carbonate 129.29
    n-methylformamide 75.85
    2-pentanol 24.52
    n-pentane 1.14
    1-propoxy-2-propanol 66.39
    1-methoxy-2-propyl acetate 103.06
    2-(2-methoxypropoxy) propanol 70.76
    mesitylene 33.81
    ε-caprolactone 170.36
    p-cymene 33.57
    epichlorohydrin 267.91
    1,1,1-trichloroethane 160.65
    2-aminoethanol 23.41
    morpholine-4-carbaldehyde 202.73
    sulfolane 143.59
    2,2,4-trimethylpentane 1.77
    2-methyltetrahydrofuran 108.89
    n-hexyl acetate 86.87
    isooctane 1.61
    2-(2-butoxyethoxy)ethanol 88.31
    sec-butyl acetate 71.34
    tert-butyl acetate 64.5
    decalin 4.68
    glycerin 21.78
    diglyme 170.09
    acrylic acid 52.01
    isopropyl myristate 37.62
    n-butyric acid 83.67
    acetyl acetate 84.25
    di(2-ethylhexyl) phthalate 51.71
    ethyl propionate 70.05
    nitromethane 114.22
    1,2-diethoxyethane 81.87
    benzonitrile 155.32
    trioctyl phosphate 31.9
    1-bromopropane 67.66
    gamma-valerolactone 280.74
    n-decanol 23.56
    triethyl phosphate 42.08
    4-methyl-2-pentanol 22.41
    propionitrile 64.33
    vinylene carbonate 153.9
    1,1,2-trichlorotrifluoroethane 143.69
    DMS 100.16
    cumene 39.69
    2-octanol 27.69
    2-hexanone 87.29
    octyl acetate 47.16
    limonene 31.32
    1,2-dimethoxyethane 157.95
    ethyl orthosilicate 41.3
    tributyl phosphate 36.0
    diacetone alcohol 69.08
    N,N-dimethylaniline 66.03
    acrylonitrile 97.98
    aniline 116.57
    1,3-propanediol 50.05
    bromobenzene 163.03
    dibromomethane 205.94
    1,1,2,2-tetrachloroethane 266.78
    2-methyl-cyclohexyl acetate 76.26
    tetrabutyl urea 49.08
    diisobutyl methanol 22.13
    2-phenylethanol 120.8
    styrene 67.15
    dioctyl adipate 55.42
    dimethyl sulfate 64.16
    ethyl butyrate 72.11
    methyl lactate 33.4
    butyl lactate 60.91
    diethyl carbonate 59.34
    propanediol butyl ether 51.8
    triethyl orthoformate 54.03
    p-tert-butyltoluene 29.98
    methyl 4-tert-butylbenzoate 83.96
    morpholine 176.93
    tert-butylamine 21.6
    n-dodecanol 18.56
    dimethoxymethane 111.92
    ethylene carbonate 122.95
    cyrene 104.09
    2-ethoxyethyl acetate 139.03
    2-ethylhexyl acetate 85.95
    1,2,4-trichlorobenzene 157.18
    4-methylpyridine 243.78
    dibutyl ether 27.69
    2,6-dimethyl-4-heptanol 22.13
    DEF 85.83
    dimethyl isosorbide 130.87
    tetrachloroethylene 196.63
    eugenol 97.45
    triacetin 90.07
    span 80 58.43
    1,4-butanediol 29.22
    1,1-dichloroethane 154.54
    2-methyl-1-pentanol 53.1
    methyl formate 75.21
    2-methyl-1-butanol 40.25
    n-decane 3.36
    butyronitrile 68.09
    3,7-dimethyl-1-octanol 30.6
    1-chlorooctane 20.27
    1-chlorotetradecane 9.89
    n-nonane 2.47
    undecane 2.69
    tert-butylcyclohexane 4.3
    cyclooctane 1.51
    cyclopentanol 47.53
    tetrahydropyran 113.42
    tert-amyl methyl ether 25.8
    2,5,8-trioxanonane 116.56
    1-hexene 9.64
    2-isopropoxyethanol 76.54
    2,2,2-trifluoroethanol 34.16
    methyl butyrate 100.29

    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