(+)-7-[[(2E)-5-(5-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-methyl-2-penten-1-yl]oxy]-2H-1-benzopyran-2-one

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  • Identifiers

    CAS number
    115361-83-6

    Molecular formula
    C24H30O4

    SMILES
    CC1=C(C(C(CC1)O)(C)C)CC/C(=C/COC2=CC3=C(C=C2)C=CC(=O)O3)/C

    Safety labels

  • Odor profile

    Fragrance
    Floral 52.7%
    Fruity 48.53%
    Sweet 44.43%
    Woody 36.68%
    Powdery 35.01%
    Musk 30.7%
    Dry 28.67%
    Animal 27.61%
    Berry 27.55%
    Amber 27.35%

     

    Flavor
    Bitter 49.15%
    Woody 36.86%
    Herbal 34.17%
    Spicy 27.37%
    Spice 25.37%
    Floral 25.1%
    Balsam 24.74%
    Parsley 20.11%
    Minty 20.05%
    Warm 19.95%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    8.39 (weak base)

    Molecular weight
    382.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    620°C

    Flash point

    • 208.31 ˚C est.

  • Synonyms

    • (+)-7-[[(2E)-5-(5-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-methyl-2-penten-1-yl]oxy]-2H-1-benzopyran-2-one
    • 115361-83-6
    • (+)-7-(((2E)-5-(5-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-methyl-2-penten-1-yl)oxy)-2H-1-benzopyran-2-one
    • RefChem:203634
    • DTXSID301108280
    • 115361-83-6

  • Applications

    (+)-7-[[(2E)-5-(5-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-methyl-2-penten-1-yl]oxy]-2H-1-benzopyran-2-one (CAS number: 115361-83-6) is commonly evaluated as a fragrance ingredient and aroma compound; it may be used in perfumery and cosmetics/personal care as a scent component; it may serve as an intermediate in fragrance and flavor synthesis; it can be used in household products as a scent ingredient; and it may function as an intermediate in pharmaceutical synthesis in certain industrial contexts. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.15
    methanol 3.33
    isopropanol 1.11
    water 0.0
    ethyl acetate 1.68
    n-propanol 2.64
    acetone 2.28
    n-butanol 2.62
    acetonitrile 0.64
    DMF 5.57
    toluene 3.7
    isobutanol 1.6
    1,4-dioxane 15.15
    methyl acetate 1.97
    THF 29.52
    2-butanone 4.5
    n-pentanol 3.24
    sec-butanol 1.69
    n-hexane 0.09
    ethylene glycol 0.11
    NMP 4.55
    cyclohexane 0.18
    DMSO 5.73
    n-butyl acetate 2.04
    n-octanol 0.98
    chloroform 14.4
    n-propyl acetate 1.96
    acetic acid 2.73
    dichloromethane 13.58
    cyclohexanone 8.08
    propylene glycol 0.3
    isopropyl acetate 1.75
    DMAc 15.87
    2-ethoxyethanol 8.39
    isopentanol 2.53
    n-heptane 0.11
    ethyl formate 1.23
    1,2-dichloroethane 5.86
    n-hexanol 1.91
    2-methoxyethanol 7.16
    isobutyl acetate 2.06
    tetrachloromethane 0.73
    n-pentyl acetate 2.89
    transcutol 50.01
    n-heptanol 1.62
    ethylbenzene 1.43
    MIBK 2.69
    2-propoxyethanol 9.1
    tert-butanol 1.48
    MTBE 2.7
    2-butoxyethanol 6.96
    propionic acid 1.22
    o-xylene 1.7
    formic acid 1.19
    diethyl ether 2.43
    m-xylene 1.8
    p-xylene 1.83
    chlorobenzene 2.79
    dimethyl carbonate 1.15
    n-octane 0.05
    formamide 1.85
    cyclopentanone 6.61
    2-pentanone 2.66
    anisole 5.75
    cyclopentyl methyl ether 4.56
    gamma-butyrolactone 4.94
    1-methoxy-2-propanol 5.14
    pyridine 13.1
    3-pentanone 2.49
    furfural 6.83
    n-dodecane 0.04
    diethylene glycol 2.79
    diisopropyl ether 0.55
    tert-amyl alcohol 2.03
    acetylacetone 3.63
    n-hexadecane 0.05
    acetophenone 4.37
    methyl propionate 1.8
    isopentyl acetate 3.36
    trichloroethylene 14.57
    n-nonanol 1.38
    cyclohexanol 1.93
    benzyl alcohol 4.05
    2-ethylhexanol 1.28
    isooctanol 1.61
    dipropyl ether 2.31
    1,2-dichlorobenzene 2.82
    ethyl lactate 1.07
    propylene carbonate 1.95
    n-methylformamide 1.75
    2-pentanol 1.05
    n-pentane 0.08
    1-propoxy-2-propanol 4.91
    1-methoxy-2-propyl acetate 5.31
    2-(2-methoxypropoxy) propanol 9.52
    mesitylene 0.87
    ε-caprolactone 5.84
    p-cymene 0.9
    epichlorohydrin 17.04
    1,1,1-trichloroethane 2.42
    2-aminoethanol 0.59
    morpholine-4-carbaldehyde 12.08
    sulfolane 5.9
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 7.64
    n-hexyl acetate 3.15
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 13.33
    sec-butyl acetate 1.89
    tert-butyl acetate 3.07
    decalin 0.13
    glycerin 0.72
    diglyme 32.68
    acrylic acid 1.13
    isopropyl myristate 1.35
    n-butyric acid 2.65
    acetyl acetate 1.46
    di(2-ethylhexyl) phthalate 2.21
    ethyl propionate 1.65
    nitromethane 4.21
    1,2-diethoxyethane 10.47
    benzonitrile 2.25
    trioctyl phosphate 1.0
    1-bromopropane 2.48
    gamma-valerolactone 17.59
    n-decanol 0.84
    triethyl phosphate 1.8
    4-methyl-2-pentanol 1.0
    propionitrile 1.14
    vinylene carbonate 2.52
    1,1,2-trichlorotrifluoroethane 7.43
    DMS 2.28
    cumene 0.96
    2-octanol 0.76
    2-hexanone 3.68
    octyl acetate 1.61
    limonene 0.94
    1,2-dimethoxyethane 20.25
    ethyl orthosilicate 2.47
    tributyl phosphate 1.28
    diacetone alcohol 4.13
    N,N-dimethylaniline 3.84
    acrylonitrile 1.4
    aniline 3.41
    1,3-propanediol 1.88
    bromobenzene 2.76
    dibromomethane 6.13
    1,1,2,2-tetrachloroethane 11.14
    2-methyl-cyclohexyl acetate 3.74
    tetrabutyl urea 2.2
    diisobutyl methanol 0.96
    2-phenylethanol 4.21
    styrene 1.53
    dioctyl adipate 2.94
    dimethyl sulfate 1.94
    ethyl butyrate 2.11
    methyl lactate 1.08
    butyl lactate 2.22
    diethyl carbonate 1.31
    propanediol butyl ether 3.39
    triethyl orthoformate 3.43
    p-tert-butyltoluene 0.89
    methyl 4-tert-butylbenzoate 5.72
    morpholine 17.41
    tert-butylamine 0.7
    n-dodecanol 0.55
    dimethoxymethane 7.74
    ethylene carbonate 1.94
    cyrene 6.85
    2-ethoxyethyl acetate 7.54
    2-ethylhexyl acetate 2.65
    1,2,4-trichlorobenzene 4.07
    4-methylpyridine 7.27
    dibutyl ether 2.09
    2,6-dimethyl-4-heptanol 0.96
    DEF 3.51
    dimethyl isosorbide 16.88
    tetrachloroethylene 7.24
    eugenol 6.27
    triacetin 4.62
    span 80 5.3
    1,4-butanediol 0.79
    1,1-dichloroethane 2.54
    2-methyl-1-pentanol 3.63
    methyl formate 1.22
    2-methyl-1-butanol 2.51
    n-decane 0.09
    butyronitrile 1.39
    3,7-dimethyl-1-octanol 1.35
    1-chlorooctane 0.56
    1-chlorotetradecane 0.19
    n-nonane 0.07
    undecane 0.06
    tert-butylcyclohexane 0.12
    cyclooctane 0.07
    cyclopentanol 1.53
    tetrahydropyran 9.97
    tert-amyl methyl ether 2.22
    2,5,8-trioxanonane 20.76
    1-hexene 0.56
    2-isopropoxyethanol 5.46
    2,2,2-trifluoroethanol 0.67
    methyl butyrate 2.27

    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