5-[(6-Hydroxy-3,7-dimethyl-2,7-octadien-1-yl)oxy]-7-methoxy-2H-1-benzopyran-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    40520-59-0

    Molecular formula
    C20H24O5

    SMILES
    CC(=C)C(CCC(=CCOC1=CC(=CC2=C1C=CC(=O)O2)OC)C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 45.89%
    Floral 38.94%
    Fruity 37.37%
    Woody 32.56%
    Spicy 29.27%
    Dry 26.43%
    Powdery 26.39%
    Balsamic 24.44%
    Vanilla 24.3%
    Berry 22.99%

     

    Flavor
    Bitter 50.73%
    Herbal 22.57%
    Parsley 19.7%
    Odorless 19.59%
    Heather 19.52%
    Ethyl benzoate 19.43%
    Broom 19.39%
    Lovage 19.28%
    Genet 19.06%
    Cedarleaf 18.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    8.55 (weak base)

    Molecular weight
    344.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    529°C

    Flash point

    • 191.57 ˚C est.

  • Synonyms

    • SCHEMBL25269817
    • DTXSID201132913
    • 5-[(6-Hydroxy-3,7-dimethyl-2,7-octadien-1-yl)oxy]-7-methoxy-2H-1-benzopyran-2-one
    • 5-[(6-Hydroxy-3,7-dimethylocta-2,7-dien-1-yl)oxy]-7-methoxy-2H-1-benzopyran-2-one
    • 40520-59-0
    • 40520-59-0

  • Applications

    5-[(6-Hydroxy-3,7-dimethyl-2,7-octadien-1-yl)oxy]-7-methoxy-2H-1-benzopyran-2-one (CAS 40520-59-0) is a benzopyranone derivative primarily used as an intermediate and fragrance-related component in chemical formulations; in perfumery it can contribute a coumarin-like aroma and may function as a fragrance ingredient or fixative, while in cosmetics and personal care it is evaluated for scent incorporation. It is also considered for applications in household products such as cleaners and air fresheners as a fragrance ingredient, and as a synthetic intermediate in pharmaceutical and agrochemical syntheses; in industrial settings it may be used in coatings, inks, and polymer formulations as a functional modifier of processing or fragrance release. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.0
    methanol 32.37
    isopropanol 28.15
    water 0.01
    ethyl acetate 24.06
    n-propanol 35.36
    acetone 70.1
    n-butanol 24.1
    acetonitrile 18.42
    DMF 83.69
    toluene 13.23
    isobutanol 23.06
    1,4-dioxane 114.52
    methyl acetate 40.3
    THF 306.26
    2-butanone 75.17
    n-pentanol 24.83
    sec-butanol 27.87
    n-hexane 0.16
    ethylene glycol 4.02
    NMP 47.24
    cyclohexane 0.49
    DMSO 310.6
    n-butyl acetate 10.58
    n-octanol 4.34
    chloroform 74.72
    n-propyl acetate 16.91
    acetic acid 68.22
    dichloromethane 85.01
    cyclohexanone 73.86
    propylene glycol 15.57
    isopropyl acetate 13.54
    DMAc 201.49
    2-ethoxyethanol 90.7
    isopentanol 22.17
    n-heptane 0.17
    ethyl formate 16.01
    1,2-dichloroethane 55.13
    n-hexanol 9.51
    2-methoxyethanol 120.97
    isobutyl acetate 11.52
    tetrachloromethane 2.5
    n-pentyl acetate 9.46
    transcutol 258.47
    n-heptanol 5.5
    ethylbenzene 4.14
    MIBK 17.88
    2-propoxyethanol 55.67
    tert-butanol 30.73
    MTBE 16.68
    2-butoxyethanol 28.42
    propionic acid 26.56
    o-xylene 5.45
    formic acid 16.24
    diethyl ether 13.11
    m-xylene 5.6
    p-xylene 6.89
    chlorobenzene 13.77
    dimethyl carbonate 13.59
    n-octane 0.1
    formamide 29.58
    cyclopentanone 91.14
    2-pentanone 32.26
    anisole 19.92
    cyclopentyl methyl ether 30.79
    gamma-butyrolactone 69.79
    1-methoxy-2-propanol 75.96
    pyridine 82.93
    3-pentanone 24.17
    furfural 58.71
    n-dodecane 0.14
    diethylene glycol 35.16
    diisopropyl ether 1.96
    tert-amyl alcohol 25.1
    acetylacetone 48.42
    n-hexadecane 0.16
    acetophenone 22.83
    methyl propionate 24.62
    isopentyl acetate 13.97
    trichloroethylene 110.78
    n-nonanol 5.18
    cyclohexanol 22.86
    benzyl alcohol 27.54
    2-ethylhexanol 5.3
    isooctanol 5.4
    dipropyl ether 5.79
    1,2-dichlorobenzene 10.74
    ethyl lactate 11.54
    propylene carbonate 24.01
    n-methylformamide 28.34
    2-pentanol 11.13
    n-pentane 0.13
    1-propoxy-2-propanol 30.22
    1-methoxy-2-propyl acetate 25.77
    2-(2-methoxypropoxy) propanol 39.85
    mesitylene 2.34
    ε-caprolactone 48.42
    p-cymene 2.49
    epichlorohydrin 172.57
    1,1,1-trichloroethane 18.96
    2-aminoethanol 16.92
    morpholine-4-carbaldehyde 86.12
    sulfolane 91.64
    2,2,4-trimethylpentane 0.22
    2-methyltetrahydrofuran 82.21
    n-hexyl acetate 12.13
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 54.66
    sec-butyl acetate 11.17
    tert-butyl acetate 17.52
    decalin 0.35
    glycerin 24.34
    diglyme 121.69
    acrylic acid 23.81
    isopropyl myristate 4.82
    n-butyric acid 34.46
    acetyl acetate 16.64
    di(2-ethylhexyl) phthalate 8.95
    ethyl propionate 12.34
    nitromethane 101.87
    1,2-diethoxyethane 38.89
    benzonitrile 16.99
    trioctyl phosphate 4.5
    1-bromopropane 12.66
    gamma-valerolactone 137.51
    n-decanol 3.68
    triethyl phosphate 8.47
    4-methyl-2-pentanol 6.28
    propionitrile 17.29
    vinylene carbonate 21.85
    1,1,2-trichlorotrifluoroethane 83.92
    DMS 15.43
    cumene 2.7
    2-octanol 2.85
    2-hexanone 27.57
    octyl acetate 6.48
    limonene 3.17
    1,2-dimethoxyethane 114.13
    ethyl orthosilicate 8.44
    tributyl phosphate 6.13
    diacetone alcohol 36.03
    N,N-dimethylaniline 12.44
    acrylonitrile 24.32
    aniline 27.36
    1,3-propanediol 41.14
    bromobenzene 11.42
    dibromomethane 32.92
    1,1,2,2-tetrachloroethane 87.27
    2-methyl-cyclohexyl acetate 14.59
    tetrabutyl urea 10.38
    diisobutyl methanol 3.71
    2-phenylethanol 17.99
    styrene 5.76
    dioctyl adipate 11.6
    dimethyl sulfate 23.94
    ethyl butyrate 10.43
    methyl lactate 17.38
    butyl lactate 11.83
    diethyl carbonate 8.29
    propanediol butyl ether 24.5
    triethyl orthoformate 11.34
    p-tert-butyltoluene 2.25
    methyl 4-tert-butylbenzoate 18.63
    morpholine 178.34
    tert-butylamine 7.51
    n-dodecanol 2.66
    dimethoxymethane 74.12
    ethylene carbonate 18.67
    cyrene 35.57
    2-ethoxyethyl acetate 26.76
    2-ethylhexyl acetate 9.59
    1,2,4-trichlorobenzene 17.5
    4-methylpyridine 51.32
    dibutyl ether 6.56
    2,6-dimethyl-4-heptanol 3.71
    DEF 34.41
    dimethyl isosorbide 58.23
    tetrachloroethylene 36.85
    eugenol 22.62
    triacetin 21.38
    span 80 23.37
    1,4-butanediol 14.75
    1,1-dichloroethane 29.19
    2-methyl-1-pentanol 22.58
    methyl formate 22.14
    2-methyl-1-butanol 21.53
    n-decane 0.22
    butyronitrile 15.77
    3,7-dimethyl-1-octanol 5.94
    1-chlorooctane 1.78
    1-chlorotetradecane 0.76
    n-nonane 0.16
    undecane 0.17
    tert-butylcyclohexane 0.3
    cyclooctane 0.12
    cyclopentanol 28.99
    tetrahydropyran 78.46
    tert-amyl methyl ether 11.53
    2,5,8-trioxanonane 79.64
    1-hexene 1.58
    2-isopropoxyethanol 49.05
    2,2,2-trifluoroethanol 13.19
    methyl butyrate 19.36

    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