7-[[(2E,6R)-7-Chloro-6-hydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one

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  • Identifiers

    CAS number
    169869-82-3

    Molecular formula
    C19H23ClO4

    SMILES
    C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)Cl)O

    Safety labels

  • Odor profile

    Fragrance
    Floral 45.59%
    Woody 41.14%
    Fruity 36.09%
    Sweet 35.58%
    Dry 29.49%
    Powdery 28.23%
    Musk 26.24%
    Animal 26.2%
    Balsamic 25.65%
    Amber 24.91%

     

    Flavor
    Bitter 50.83%
    Herbal 25.74%
    Mild 22.84%
    Odorless 21.59%
    Bland 20.99%
    Heather 19.34%
    Cedarleaf 19.26%
    Broom 19.21%
    Parsley 18.87%
    Genet 18.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    8.42 (weak base)

    Molecular weight
    350.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    493°C

    Flash point

    • 195.95 ˚C est.

  • Synonyms

    • CHEMBL2346912
    • DTXSID901129802
    • BDBM50490812
    • 7-[[(2E,6R)-7-Chloro-6-hydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one
    • 7-{[(2E,6R)-7-Chloro-6-hydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-1-benzopyran-2-one
    • 169869-82-3
    • 169869-82-3

  • Applications

    7-[[(2E,6R)-7-Chloro-6-hydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one (CAS 169869-82-3) is a coumarin-like molecule bearing a lipophilic terpenoid side chain, and real-world applications include as a fragrance ingredient and fixative in perfumery and cosmetics, as an aroma component in household products, as a fragrance/additive in coatings/inks and plastics, and as a synthetic intermediate for the preparation of other coumarin-based compounds in industrial manufacturing; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.18
    methanol 35.88
    isopropanol 18.62
    water 0.02
    ethyl acetate 13.12
    n-propanol 26.25
    acetone 24.51
    n-butanol 24.28
    acetonitrile 8.51
    DMF 38.78
    toluene 7.92
    isobutanol 15.59
    1,4-dioxane 94.73
    methyl acetate 18.7
    THF 182.53
    2-butanone 31.29
    n-pentanol 25.99
    sec-butanol 22.34
    n-hexane 0.12
    ethylene glycol 3.03
    NMP 15.52
    cyclohexane 0.34
    DMSO 59.36
    n-butyl acetate 10.45
    n-octanol 11.05
    chloroform 45.07
    n-propyl acetate 13.2
    acetic acid 32.72
    dichloromethane 42.5
    cyclohexanone 34.46
    propylene glycol 12.75
    isopropyl acetate 10.51
    DMAc 85.74
    2-ethoxyethanol 91.14
    isopentanol 21.93
    n-heptane 0.25
    ethyl formate 10.93
    1,2-dichloroethane 17.69
    n-hexanol 11.54
    2-methoxyethanol 98.15
    isobutyl acetate 10.99
    tetrachloromethane 1.36
    n-pentyl acetate 14.91
    transcutol 345.03
    n-heptanol 11.32
    ethylbenzene 3.78
    MIBK 14.81
    2-propoxyethanol 64.48
    tert-butanol 21.5
    MTBE 15.28
    2-butoxyethanol 45.36
    propionic acid 12.28
    o-xylene 4.38
    formic acid 12.15
    diethyl ether 9.88
    m-xylene 4.79
    p-xylene 5.9
    chlorobenzene 8.78
    dimethyl carbonate 6.92
    n-octane 0.18
    formamide 20.62
    cyclopentanone 28.26
    2-pentanone 17.37
    anisole 24.18
    cyclopentyl methyl ether 17.68
    gamma-butyrolactone 25.26
    1-methoxy-2-propanol 66.99
    pyridine 50.4
    3-pentanone 10.2
    furfural 36.56
    n-dodecane 0.26
    diethylene glycol 35.5
    diisopropyl ether 1.99
    tert-amyl alcohol 20.27
    acetylacetone 26.28
    n-hexadecane 0.3
    acetophenone 21.95
    methyl propionate 11.66
    isopentyl acetate 15.45
    trichloroethylene 45.19
    n-nonanol 12.17
    cyclohexanol 15.48
    benzyl alcohol 26.89
    2-ethylhexanol 7.19
    isooctanol 9.91
    dipropyl ether 7.55
    1,2-dichlorobenzene 7.76
    ethyl lactate 10.96
    propylene carbonate 12.83
    n-methylformamide 15.08
    2-pentanol 10.62
    n-pentane 0.12
    1-propoxy-2-propanol 38.55
    1-methoxy-2-propyl acetate 26.14
    2-(2-methoxypropoxy) propanol 55.27
    mesitylene 2.38
    ε-caprolactone 31.09
    p-cymene 2.95
    epichlorohydrin 76.76
    1,1,1-trichloroethane 7.8
    2-aminoethanol 14.09
    morpholine-4-carbaldehyde 63.05
    sulfolane 25.87
    2,2,4-trimethylpentane 0.25
    2-methyltetrahydrofuran 40.07
    n-hexyl acetate 19.68
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 86.42
    sec-butyl acetate 10.47
    tert-butyl acetate 15.83
    decalin 0.32
    glycerin 17.62
    diglyme 169.91
    acrylic acid 11.09
    isopropyl myristate 7.4
    n-butyric acid 21.2
    acetyl acetate 9.26
    di(2-ethylhexyl) phthalate 11.39
    ethyl propionate 9.3
    nitromethane 41.1
    1,2-diethoxyethane 55.42
    benzonitrile 15.98
    trioctyl phosphate 6.16
    1-bromopropane 5.68
    gamma-valerolactone 82.21
    n-decanol 7.86
    triethyl phosphate 8.2
    4-methyl-2-pentanol 7.71
    propionitrile 9.03
    vinylene carbonate 14.79
    1,1,2-trichlorotrifluoroethane 44.94
    DMS 12.41
    cumene 2.74
    2-octanol 6.79
    2-hexanone 21.08
    octyl acetate 10.19
    limonene 3.47
    1,2-dimethoxyethane 130.99
    ethyl orthosilicate 9.17
    tributyl phosphate 7.48
    diacetone alcohol 32.25
    N,N-dimethylaniline 14.91
    acrylonitrile 11.72
    aniline 15.87
    1,3-propanediol 31.92
    bromobenzene 7.2
    dibromomethane 15.65
    1,1,2,2-tetrachloroethane 38.49
    2-methyl-cyclohexyl acetate 15.5
    tetrabutyl urea 13.13
    diisobutyl methanol 4.75
    2-phenylethanol 21.93
    styrene 5.04
    dioctyl adipate 15.56
    dimethyl sulfate 9.14
    ethyl butyrate 10.5
    methyl lactate 10.78
    butyl lactate 16.98
    diethyl carbonate 7.2
    propanediol butyl ether 41.68
    triethyl orthoformate 13.95
    p-tert-butyltoluene 2.94
    methyl 4-tert-butylbenzoate 23.79
    morpholine 128.54
    tert-butylamine 6.94
    n-dodecanol 5.17
    dimethoxymethane 53.05
    ethylene carbonate 11.68
    cyrene 36.29
    2-ethoxyethyl acetate 34.98
    2-ethylhexyl acetate 10.97
    1,2,4-trichlorobenzene 11.88
    4-methylpyridine 34.8
    dibutyl ether 12.42
    2,6-dimethyl-4-heptanol 4.75
    DEF 21.47
    dimethyl isosorbide 75.66
    tetrachloroethylene 17.36
    eugenol 30.25
    triacetin 28.19
    span 80 35.78
    1,4-butanediol 13.8
    1,1-dichloroethane 10.92
    2-methyl-1-pentanol 23.17
    methyl formate 11.73
    2-methyl-1-butanol 19.19
    n-decane 0.49
    butyronitrile 11.77
    3,7-dimethyl-1-octanol 10.87
    1-chlorooctane 3.48
    1-chlorotetradecane 1.24
    n-nonane 0.34
    undecane 0.34
    tert-butylcyclohexane 0.32
    cyclooctane 0.13
    cyclopentanol 13.85
    tetrahydropyran 50.62
    tert-amyl methyl ether 11.77
    2,5,8-trioxanonane 112.47
    1-hexene 1.16
    2-isopropoxyethanol 49.93
    2,2,2-trifluoroethanol 6.28
    methyl butyrate 15.0

    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