7-[(5,8-Dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2H-1-benzopyran-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    122617-02-1

    Molecular formula
    C24H30O5

    SMILES
    CC(=CCC(C(=CC(CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)O)C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 50.15%
    Floral 42.48%
    Fruity 33.8%
    Balsamic 27.17%
    Spicy 26.54%
    Woody 26.48%
    Powdery 25.6%
    Dry 23.53%
    Vanilla 22.72%
    Berry 22.54%

     

    Flavor
    Bitter 51.98%
    Herbal 23.31%
    Odorless 21.5%
    Heather 19.52%
    Mild 19.51%
    Broom 19.26%
    Genet 19.11%
    Ethyl benzoate 18.69%
    Ocimene 18.57%
    Butyric 18.53%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    8.87 (weak base)

    Molecular weight
    398.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    652°C

    Flash point

    • 226.54 ˚C est.

  • Synonyms

    • DTXSID301119265
    • 7-[(5,8-Dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2H-1-benzopyran-2-one
    • 122617-02-1
    • 7-[[(2E,6E)-5,8-Dihydroxy-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy]-2H-1-benzopyran-2-one
    • 122617-02-1

  • Applications

    7-[(5,8-Dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2H-1-benzopyran-2-one (CAS 122617-02-1) is a prenylated coumarin derivative whose real-world applications are typically explored in perfumery as a fragrance ingredient and odorant; it may also be used in cosmetics and personal care products as a fragrance component or fixative, in household formulations such as air fresheners and cleaners for scenting, and in industrial manufacturing as an intermediate or additive in coatings/inks and polymer formulations, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.19
    methanol 13.78
    isopropanol 3.39
    water 0.01
    ethyl acetate 1.94
    n-propanol 7.39
    acetone 12.54
    n-butanol 5.15
    acetonitrile 2.01
    DMF 23.13
    toluene 2.27
    isobutanol 3.54
    1,4-dioxane 21.81
    methyl acetate 4.47
    THF 93.15
    2-butanone 12.0
    n-pentanol 6.87
    sec-butanol 4.36
    n-hexane 0.11
    ethylene glycol 0.63
    NMP 15.53
    cyclohexane 0.12
    DMSO 79.09
    n-butyl acetate 1.88
    n-octanol 2.56
    chloroform 8.78
    n-propyl acetate 2.83
    acetic acid 15.15
    dichloromethane 9.48
    cyclohexanone 15.53
    propylene glycol 2.35
    isopropyl acetate 1.53
    DMAc 58.45
    2-ethoxyethanol 24.31
    isopentanol 4.21
    n-heptane 0.11
    ethyl formate 3.06
    1,2-dichloroethane 5.91
    n-hexanol 2.71
    2-methoxyethanol 25.29
    isobutyl acetate 2.56
    tetrachloromethane 0.55
    n-pentyl acetate 3.6
    transcutol 72.04
    n-heptanol 2.89
    ethylbenzene 1.07
    MIBK 3.29
    2-propoxyethanol 15.29
    tert-butanol 3.61
    MTBE 3.07
    2-butoxyethanol 12.8
    propionic acid 4.48
    o-xylene 1.08
    formic acid 5.65
    diethyl ether 2.26
    m-xylene 1.11
    p-xylene 1.55
    chlorobenzene 2.0
    dimethyl carbonate 2.21
    n-octane 0.07
    formamide 7.94
    cyclopentanone 20.07
    2-pentanone 4.66
    anisole 4.92
    cyclopentyl methyl ether 5.69
    gamma-butyrolactone 15.26
    1-methoxy-2-propanol 14.81
    pyridine 14.56
    3-pentanone 3.81
    furfural 13.01
    n-dodecane 0.07
    diethylene glycol 7.22
    diisopropyl ether 0.37
    tert-amyl alcohol 4.35
    acetylacetone 7.06
    n-hexadecane 0.08
    acetophenone 5.5
    methyl propionate 2.86
    isopentyl acetate 3.09
    trichloroethylene 12.9
    n-nonanol 2.91
    cyclohexanol 3.26
    benzyl alcohol 6.84
    2-ethylhexanol 1.74
    isooctanol 2.6
    dipropyl ether 2.13
    1,2-dichlorobenzene 1.78
    ethyl lactate 2.56
    propylene carbonate 4.09
    n-methylformamide 6.81
    2-pentanol 1.63
    n-pentane 0.07
    1-propoxy-2-propanol 8.35
    1-methoxy-2-propyl acetate 4.55
    2-(2-methoxypropoxy) propanol 14.91
    mesitylene 0.52
    ε-caprolactone 9.67
    p-cymene 0.71
    epichlorohydrin 33.43
    1,1,1-trichloroethane 2.03
    2-aminoethanol 3.2
    morpholine-4-carbaldehyde 23.05
    sulfolane 24.92
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 13.88
    n-hexyl acetate 4.64
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 20.81
    sec-butyl acetate 1.9
    tert-butyl acetate 2.73
    decalin 0.11
    glycerin 4.25
    diglyme 40.43
    acrylic acid 4.69
    isopropyl myristate 1.68
    n-butyric acid 5.33
    acetyl acetate 1.82
    di(2-ethylhexyl) phthalate 3.32
    ethyl propionate 1.94
    nitromethane 18.08
    1,2-diethoxyethane 10.22
    benzonitrile 3.16
    trioctyl phosphate 1.77
    1-bromopropane 1.91
    gamma-valerolactone 35.45
    n-decanol 1.82
    triethyl phosphate 2.06
    4-methyl-2-pentanol 1.26
    propionitrile 2.06
    vinylene carbonate 4.2
    1,1,2-trichlorotrifluoroethane 17.32
    DMS 2.9
    cumene 0.79
    2-octanol 1.48
    2-hexanone 6.65
    octyl acetate 2.53
    limonene 0.85
    1,2-dimethoxyethane 35.8
    ethyl orthosilicate 2.31
    tributyl phosphate 2.05
    diacetone alcohol 7.23
    N,N-dimethylaniline 3.79
    acrylonitrile 2.93
    aniline 3.82
    1,3-propanediol 6.67
    bromobenzene 1.54
    dibromomethane 4.05
    1,1,2,2-tetrachloroethane 10.77
    2-methyl-cyclohexyl acetate 4.08
    tetrabutyl urea 3.98
    diisobutyl methanol 0.97
    2-phenylethanol 4.81
    styrene 1.22
    dioctyl adipate 4.09
    dimethyl sulfate 4.32
    ethyl butyrate 2.03
    methyl lactate 2.99
    butyl lactate 4.46
    diethyl carbonate 1.42
    propanediol butyl ether 10.35
    triethyl orthoformate 3.11
    p-tert-butyltoluene 0.63
    methyl 4-tert-butylbenzoate 7.35
    morpholine 31.46
    tert-butylamine 1.17
    n-dodecanol 1.14
    dimethoxymethane 17.24
    ethylene carbonate 3.22
    cyrene 13.98
    2-ethoxyethyl acetate 8.11
    2-ethylhexyl acetate 2.26
    1,2,4-trichlorobenzene 2.88
    4-methylpyridine 7.65
    dibutyl ether 2.66
    2,6-dimethyl-4-heptanol 0.97
    DEF 6.34
    dimethyl isosorbide 20.79
    tetrachloroethylene 5.98
    eugenol 8.85
    triacetin 7.3
    span 80 9.7
    1,4-butanediol 3.38
    1,1-dichloroethane 2.53
    2-methyl-1-pentanol 6.3
    methyl formate 5.28
    2-methyl-1-butanol 4.32
    n-decane 0.14
    butyronitrile 2.24
    3,7-dimethyl-1-octanol 2.27
    1-chlorooctane 0.85
    1-chlorotetradecane 0.29
    n-nonane 0.11
    undecane 0.09
    tert-butylcyclohexane 0.11
    cyclooctane 0.04
    cyclopentanol 4.34
    tetrahydropyran 13.3
    tert-amyl methyl ether 2.62
    2,5,8-trioxanonane 26.56
    1-hexene 0.71
    2-isopropoxyethanol 13.25
    2,2,2-trifluoroethanol 2.81
    methyl butyrate 3.47

    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