3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    30310-54-4

    Molecular formula
    C16H18O4

    SMILES
    CC(C)(C=C)C1=CC2=C(C(=C(C=C2)OC)OC)OC1=O

    Safety labels

  • Odor profile

    Fragrance
    Spicy 55.14%
    Woody 54.99%
    Herbal 50.46%
    Phenolic 41.4%
    Dry 37.7%
    Sweet 34.31%
    Fruity 32.56%
    Warm 29.1%
    Leathery 28.18%
    Tobacco 26.32%

     

    Flavor
    Bitter 57.62%
    Woody 24.94%
    Herbal 24.51%
    Spice 20.97%
    Camphor 20.86%
    Parsley 20.63%
    Cedarleaf 20.15%
    Lovage 19.42%
    Carrot 19.41%
    Broom 19.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    6.61 (neutral)

    Molecular weight
    274.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    564°C

    Melting point expt.

    • 85 - 86 °C

    Flash point

    • 149.18 ˚C est.

  • Synonyms

    • 3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one
    • 30310-54-4
    • 3-(1,1-dimethylallyl)-7,8-dimethoxycoumarin
    • DTXSID30616850
    • CHEBI:174616
    • 7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
    • 7,8-Dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-1-benzopyran-2-one
    • 7,8-DIMETHOXY-3-(2-METHYLBUT-3-EN-2-YL)CHROMEN-2-ONE
    • 3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one, 9CI
    • 30310-54-4

  • Applications

    3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one (CAS 30310-54-4) is a substituted coumarin whose applications commonly include fragrance and perfumery (as an aroma ingredient and potential fixative), cosmetics/personal care (as a fragrance additive), and flavor/aroma use in compatible formulations; it also serves as an intermediate in the synthesis of pharmaceutical and agrochemical compounds, and, in research or materials contexts, coumarin derivatives are explored as fluorescent dyes or probes for analytical or optoelectronic applications. Its use is subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.93
    methanol 18.69
    isopropanol 20.61
    water 0.01
    ethyl acetate 92.75
    n-propanol 30.33
    acetone 76.12
    n-butanol 29.38
    acetonitrile 36.71
    DMF 226.43
    toluene 40.4
    isobutanol 26.66
    1,4-dioxane 81.03
    methyl acetate 96.91
    THF 203.88
    2-butanone 111.36
    n-pentanol 26.27
    sec-butanol 30.46
    n-hexane 2.03
    ethylene glycol 6.59
    NMP 238.44
    cyclohexane 4.06
    DMSO 152.97
    n-butyl acetate 69.08
    n-octanol 12.52
    chloroform 302.78
    n-propyl acetate 61.06
    acetic acid 71.0
    dichloromethane 369.23
    cyclohexanone 163.92
    propylene glycol 9.56
    isopropyl acetate 59.02
    DMAc 216.83
    2-ethoxyethanol 64.28
    isopentanol 34.23
    n-heptane 1.95
    ethyl formate 49.53
    1,2-dichloroethane 273.18
    n-hexanol 35.54
    2-methoxyethanol 107.53
    isobutyl acetate 37.62
    tetrachloromethane 27.94
    n-pentyl acetate 49.9
    transcutol 175.74
    n-heptanol 19.96
    ethylbenzene 23.53
    MIBK 57.88
    2-propoxyethanol 92.54
    tert-butanol 39.01
    MTBE 42.33
    2-butoxyethanol 55.05
    propionic acid 49.73
    o-xylene 30.05
    formic acid 22.31
    diethyl ether 42.06
    m-xylene 31.27
    p-xylene 30.46
    chlorobenzene 82.71
    dimethyl carbonate 62.09
    n-octane 1.16
    formamide 62.74
    cyclopentanone 223.18
    2-pentanone 89.52
    anisole 53.87
    cyclopentyl methyl ether 95.08
    gamma-butyrolactone 251.97
    1-methoxy-2-propanol 84.16
    pyridine 141.61
    3-pentanone 77.31
    furfural 219.35
    n-dodecane 0.96
    diethylene glycol 65.4
    diisopropyl ether 13.57
    tert-amyl alcohol 46.83
    acetylacetone 108.82
    n-hexadecane 1.16
    acetophenone 72.39
    methyl propionate 105.4
    isopentyl acetate 68.17
    trichloroethylene 536.5
    n-nonanol 13.83
    cyclohexanol 41.98
    benzyl alcohol 54.01
    2-ethylhexanol 26.41
    isooctanol 19.34
    dipropyl ether 23.09
    1,2-dichlorobenzene 92.54
    ethyl lactate 35.17
    propylene carbonate 116.92
    n-methylformamide 86.94
    2-pentanol 23.4
    n-pentane 1.98
    1-propoxy-2-propanol 62.26
    1-methoxy-2-propyl acetate 94.28
    2-(2-methoxypropoxy) propanol 61.28
    mesitylene 17.85
    ε-caprolactone 138.28
    p-cymene 19.16
    epichlorohydrin 384.25
    1,1,1-trichloroethane 157.59
    2-aminoethanol 16.89
    morpholine-4-carbaldehyde 209.26
    sulfolane 294.03
    2,2,4-trimethylpentane 2.49
    2-methyltetrahydrofuran 123.07
    n-hexyl acetate 51.84
    isooctane 1.66
    2-(2-butoxyethoxy)ethanol 71.78
    sec-butyl acetate 42.43
    tert-butyl acetate 78.11
    decalin 3.92
    glycerin 23.27
    diglyme 160.76
    acrylic acid 55.69
    isopropyl myristate 18.58
    n-butyric acid 72.55
    acetyl acetate 55.92
    di(2-ethylhexyl) phthalate 25.81
    ethyl propionate 59.59
    nitromethane 183.58
    1,2-diethoxyethane 53.47
    benzonitrile 56.49
    trioctyl phosphate 17.18
    1-bromopropane 84.53
    gamma-valerolactone 263.09
    n-decanol 10.12
    triethyl phosphate 33.19
    4-methyl-2-pentanol 19.39
    propionitrile 46.96
    vinylene carbonate 111.13
    1,1,2-trichlorotrifluoroethane 196.38
    DMS 78.35
    cumene 17.44
    2-octanol 14.06
    2-hexanone 60.49
    octyl acetate 25.15
    limonene 25.0
    1,2-dimethoxyethane 119.5
    ethyl orthosilicate 31.28
    tributyl phosphate 23.14
    diacetone alcohol 92.47
    N,N-dimethylaniline 41.61
    acrylonitrile 80.51
    aniline 69.56
    1,3-propanediol 34.82
    bromobenzene 83.76
    dibromomethane 194.36
    1,1,2,2-tetrachloroethane 346.68
    2-methyl-cyclohexyl acetate 52.56
    tetrabutyl urea 30.78
    diisobutyl methanol 17.55
    2-phenylethanol 64.26
    styrene 27.48
    dioctyl adipate 33.86
    dimethyl sulfate 124.33
    ethyl butyrate 49.01
    methyl lactate 47.47
    butyl lactate 40.79
    diethyl carbonate 37.08
    propanediol butyl ether 35.67
    triethyl orthoformate 35.87
    p-tert-butyltoluene 18.17
    methyl 4-tert-butylbenzoate 65.25
    morpholine 127.77
    tert-butylamine 20.69
    n-dodecanol 7.63
    dimethoxymethane 131.28
    ethylene carbonate 83.59
    cyrene 76.95
    2-ethoxyethyl acetate 78.32
    2-ethylhexyl acetate 53.65
    1,2,4-trichlorobenzene 108.31
    4-methylpyridine 124.55
    dibutyl ether 17.69
    2,6-dimethyl-4-heptanol 17.55
    DEF 123.04
    dimethyl isosorbide 141.6
    tetrachloroethylene 220.59
    eugenol 66.7
    triacetin 56.42
    span 80 43.63
    1,4-butanediol 12.37
    1,1-dichloroethane 147.92
    2-methyl-1-pentanol 37.03
    methyl formate 72.19
    2-methyl-1-butanol 34.82
    n-decane 1.55
    butyronitrile 41.78
    3,7-dimethyl-1-octanol 18.01
    1-chlorooctane 11.59
    1-chlorotetradecane 4.63
    n-nonane 1.29
    undecane 1.2
    tert-butylcyclohexane 3.41
    cyclooctane 1.5
    cyclopentanol 48.54
    tetrahydropyran 84.98
    tert-amyl methyl ether 42.82
    2,5,8-trioxanonane 101.43
    1-hexene 11.7
    2-isopropoxyethanol 50.41
    2,2,2-trifluoroethanol 36.29
    methyl butyrate 78.9

    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