6,7-dimethoxy-1,4-dihydro-3H-isochromen-3-one

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  • Identifiers

    CAS number
    16135-41-4

    Molecular formula
    C11H12O4

    SMILES
    COC1=C(C=C2COC(=O)CC2=C1)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 69.79%
    Vanilla 63.31%
    Spicy 49.1%
    Powdery 48.25%
    Creamy 47.35%
    Floral 46.61%
    Phenolic 43.4%
    Woody 39.26%
    Balsamic 35.39%
    Coumarinic 34.5%

     

    Flavor
    Bitter 59.86%
    Sweet 40.58%
    Tonka 31.53%
    Spice 31.41%
    Woody 30.55%
    Coconut 30.25%
    Vanilla 28.27%
    Powdery 25.3%
    Creamy 24.89%
    Caramel 24.18%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.54 (neutral)

    Molecular weight
    208.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    398°C

    Flash point

    • 142.69 ˚C est.

  • Synonyms

    • 16135-41-4
    • 6,7-dimethoxy-1,4-dihydro-3H-isochromen-3-one
    • 6,7-dimethoxyisochroman-3-one
    • 3H-2-Benzopyran-3-one, 1,4-dihydro-6,7-dimethoxy-
    • 6,7-dimethoxy-1,4-dihydroisochromen-3-one
    • 6,7-dimethoxy-3,4-dihydro-1H-2-benzopyran-3-one
    • MFCD00011571
    • 6,7-dimethoxy-3-isochromanone
    • 6,7-Dimethoxy-1,4-dihydro-3H-2-benzopyran-3-one
    • 3H-2-Benzopyran-3-one,1,4-dihydro-6,7-dimethoxy-
    • NSC345781
    • Maybridge1_002376
    • DivK1c_001128
    • SCHEMBL4144083
    • 6,7-dimethoxy-isochroman-3-one
    • HMS548D22
    • DTXSID70319479
    • ALBB-024066
    • 6,7-Dimethoxy-3-isochroman-3-one
    • CCG-54318
    • SBB069585
    • STK226889
    • AKOS003348492
    • NSC-345781
    • PS-4310
    • CDS1_000088
    • CD 01869
    • FD131802
    • ST058763
    • DB-043489
    • CS-0214648
    • EN300-186419
    • G29561
    • SR-01000643423-1
    • BRD-K34043820-001-01-1
    • Z1509585501
    • 16135-41-4

  • Applications

    6,7-dimethoxy-1,4-dihydro-3H-isochromen-3-one (CAS 16135-41-4) is used as an organic synthesis intermediate and building block across several industrial sectors; in fragrance, it may serve as a precursor to aroma-active compounds or be used as a fragrance ingredient; in cosmetics and personal care, it may be evaluated as a fragrance ingredient or cosmetic intermediate; in pharmaceuticals, it can serve as a synthetic building block for heterocyclic drug candidates and related intermediates; in polymers and coatings, it can be incorporated as a functionalized heterocyclic unit into specialty polymers or resin formulations; in agrochemicals, it may be evaluated as a core structure for active ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.18
    methanol 27.9
    isopropanol 14.87
    water 0.62
    ethyl acetate 87.93
    n-propanol 13.91
    acetone 147.79
    n-butanol 11.58
    acetonitrile 142.86
    DMF 304.95
    toluene 18.25
    isobutanol 12.02
    1,4-dioxane 174.2
    methyl acetate 111.82
    THF 163.63
    2-butanone 84.26
    n-pentanol 13.49
    sec-butanol 15.74
    n-hexane 1.65
    ethylene glycol 22.48
    NMP 177.27
    cyclohexane 4.35
    DMSO 531.37
    n-butyl acetate 51.64
    n-octanol 13.33
    chloroform 229.2
    n-propyl acetate 69.68
    acetic acid 85.63
    dichloromethane 320.56
    cyclohexanone 107.22
    propylene glycol 10.64
    isopropyl acetate 49.04
    DMAc 248.41
    2-ethoxyethanol 82.75
    isopentanol 14.46
    n-heptane 2.99
    ethyl formate 88.93
    1,2-dichloroethane 204.95
    n-hexanol 16.3
    2-methoxyethanol 109.14
    isobutyl acetate 33.49
    tetrachloromethane 31.18
    n-pentyl acetate 31.65
    transcutol 150.23
    n-heptanol 12.01
    ethylbenzene 19.24
    MIBK 37.38
    2-propoxyethanol 61.87
    tert-butanol 35.93
    MTBE 31.83
    2-butoxyethanol 38.86
    propionic acid 46.97
    o-xylene 24.99
    formic acid 60.46
    diethyl ether 39.14
    m-xylene 17.45
    p-xylene 28.79
    chlorobenzene 55.71
    dimethyl carbonate 77.69
    n-octane 1.85
    formamide 158.44
    cyclopentanone 153.31
    2-pentanone 55.46
    anisole 72.88
    cyclopentyl methyl ether 51.07
    gamma-butyrolactone 227.31
    1-methoxy-2-propanol 60.32
    pyridine 103.45
    3-pentanone 58.86
    furfural 252.82
    n-dodecane 2.0
    diethylene glycol 80.33
    diisopropyl ether 13.33
    tert-amyl alcohol 26.96
    acetylacetone 128.26
    n-hexadecane 2.33
    acetophenone 83.82
    methyl propionate 80.36
    isopentyl acetate 44.74
    trichloroethylene 336.7
    n-nonanol 13.97
    cyclohexanol 22.17
    benzyl alcohol 46.38
    2-ethylhexanol 16.88
    isooctanol 12.26
    dipropyl ether 27.4
    1,2-dichlorobenzene 75.08
    ethyl lactate 44.33
    propylene carbonate 109.48
    n-methylformamide 137.66
    2-pentanol 10.55
    n-pentane 1.37
    1-propoxy-2-propanol 41.78
    1-methoxy-2-propyl acetate 67.7
    2-(2-methoxypropoxy) propanol 58.41
    mesitylene 14.75
    ε-caprolactone 100.15
    p-cymene 17.54
    epichlorohydrin 255.2
    1,1,1-trichloroethane 126.32
    2-aminoethanol 20.78
    morpholine-4-carbaldehyde 233.69
    sulfolane 275.48
    2,2,4-trimethylpentane 1.81
    2-methyltetrahydrofuran 80.2
    n-hexyl acetate 39.25
    isooctane 1.32
    2-(2-butoxyethoxy)ethanol 57.87
    sec-butyl acetate 37.54
    tert-butyl acetate 54.0
    decalin 4.08
    glycerin 35.4
    diglyme 159.99
    acrylic acid 60.49
    isopropyl myristate 20.15
    n-butyric acid 45.82
    acetyl acetate 81.83
    di(2-ethylhexyl) phthalate 24.63
    ethyl propionate 65.08
    nitromethane 366.98
    1,2-diethoxyethane 62.5
    benzonitrile 71.58
    trioctyl phosphate 16.4
    1-bromopropane 41.68
    gamma-valerolactone 211.64
    n-decanol 11.52
    triethyl phosphate 42.54
    4-methyl-2-pentanol 9.37
    propionitrile 65.13
    vinylene carbonate 125.87
    1,1,2-trichlorotrifluoroethane 172.81
    DMS 73.79
    cumene 16.38
    2-octanol 9.56
    2-hexanone 54.9
    octyl acetate 24.56
    limonene 21.32
    1,2-dimethoxyethane 194.69
    ethyl orthosilicate 34.48
    tributyl phosphate 23.56
    diacetone alcohol 60.75
    N,N-dimethylaniline 49.16
    acrylonitrile 117.38
    aniline 37.32
    1,3-propanediol 28.83
    bromobenzene 57.24
    dibromomethane 153.34
    1,1,2,2-tetrachloroethane 225.94
    2-methyl-cyclohexyl acetate 45.25
    tetrabutyl urea 33.02
    diisobutyl methanol 13.36
    2-phenylethanol 40.07
    styrene 23.77
    dioctyl adipate 37.39
    dimethyl sulfate 155.0
    ethyl butyrate 54.6
    methyl lactate 50.95
    butyl lactate 27.05
    diethyl carbonate 53.37
    propanediol butyl ether 30.21
    triethyl orthoformate 43.68
    p-tert-butyltoluene 15.9
    methyl 4-tert-butylbenzoate 58.64
    morpholine 128.08
    tert-butylamine 16.99
    n-dodecanol 9.7
    dimethoxymethane 150.7
    ethylene carbonate 100.29
    cyrene 77.69
    2-ethoxyethyl acetate 61.85
    2-ethylhexyl acetate 37.4
    1,2,4-trichlorobenzene 87.46
    4-methylpyridine 78.94
    dibutyl ether 23.32
    2,6-dimethyl-4-heptanol 13.36
    DEF 95.04
    dimethyl isosorbide 116.41
    tetrachloroethylene 147.75
    eugenol 54.74
    triacetin 71.38
    span 80 34.8
    1,4-butanediol 16.51
    1,1-dichloroethane 112.64
    2-methyl-1-pentanol 15.95
    methyl formate 162.56
    2-methyl-1-butanol 12.68
    n-decane 3.01
    butyronitrile 48.25
    3,7-dimethyl-1-octanol 16.85
    1-chlorooctane 13.01
    1-chlorotetradecane 6.78
    n-nonane 2.57
    undecane 2.39
    tert-butylcyclohexane 3.33
    cyclooctane 1.96
    cyclopentanol 26.71
    tetrahydropyran 67.22
    tert-amyl methyl ether 27.52
    2,5,8-trioxanonane 112.66
    1-hexene 6.7
    2-isopropoxyethanol 53.71
    2,2,2-trifluoroethanol 81.98
    methyl butyrate 83.1

    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