Thamnosmin

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  • Identifiers

    CAS number
    23631-16-5

    Molecular formula
    C15H14O4

    SMILES
    CC(=C)[C@H]1[C@@H](O1)C2=C(C=C3C(=C2)C=CC(=O)O3)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 43.29%
    Fruity 30.23%
    Vanilla 27.82%
    Spicy 27.41%
    Caramellic 27.22%
    Floral 25.76%
    Mint 24.7%
    Powdery 24.39%
    Creamy 21.59%
    Hay 20.96%

     

    Flavor
    Bitter 87.88%
    Cedarleaf 19.67%
    Lovage 18.92%
    Parsley 18.74%
    Bread crust 18.25%
    Sweet-like 18.03%
    Heather 17.98%
    Broom 17.9%
    Roasted peanuts 17.79%
    Green pepper 17.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.48 (neutral)

    Molecular weight
    258.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    404°C

    Flash point

    • 165.95 ˚C est.

  • Synonyms

    • Thamnosmin
    • 23631-16-5
    • Coumarin, 6-(1,2-epoxy-3-methyl-3-butenyl)-7-methoxy-, trans-
    • 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-(1-methylethenyl)oxiranyl)-, trans-
    • 2H-1-Benzopyran-2-one, 7-methoxy-6-[3-(1-methylethenyl)oxiranyl]-, trans-
    • 7-methoxy-6-((2S,3S)-3-prop-1-en-2-yloxiran-2-yl)chromen-2-one
    • 7-methoxy-6-[(2S,3S)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
    • RefChem:384341
    • OWHKEKWVODZGMR-GJZGRUSLSA-N
    • DTXSID20946451
    • 6-(3-Isopropenyl-2-oxiranyl)-7-methoxy-2H-chromen-2-one #
    • 7-Methoxy-6-[3-(prop-1-en-2-yl)oxiran-2-yl]-2H-1-benzopyran-2-one
    • 7-Methoxy-6-[(2S,3S)-3-(prop-1-en-2-yl)oxiran-2-yl]-2H-1-benzopyran-2-one
    • 23631-16-5

  • Applications

    Thamnosmin (CAS 23631-16-5) is considered a potential component in the fragrance and cosmetics industries, acting as an odorant or fragrance ingredient for perfumes and personal care products; it may also be used as an additive in cosmetic formulations and as a chemical synthesis intermediate; in the plastics and rubber sector, thamnosmin may be evaluated as a processing aid or stabilizer for polymer systems; in coatings and inks, it can serve as an additive to improve processing properties and color stability of coatings and printed inks; additionally, it may function as a synthetic intermediate for industrial manufacturing routes, depending on its properties and local regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.43
    methanol 6.48
    isopropanol 4.7
    water 0.0
    ethyl acetate 21.36
    n-propanol 4.41
    acetone 27.38
    n-butanol 4.47
    acetonitrile 19.53
    DMF 38.62
    toluene 6.7
    isobutanol 4.09
    1,4-dioxane 58.92
    methyl acetate 30.13
    THF 86.1
    2-butanone 28.68
    n-pentanol 4.25
    sec-butanol 4.13
    n-hexane 0.02
    ethylene glycol 4.65
    NMP 28.7
    cyclohexane 0.09
    DMSO 48.15
    n-butyl acetate 13.65
    n-octanol 1.43
    chloroform 32.39
    n-propyl acetate 19.03
    acetic acid 34.61
    dichloromethane 42.26
    cyclohexanone 32.24
    propylene glycol 4.5
    isopropyl acetate 16.48
    DMAc 84.07
    2-ethoxyethanol 35.1
    isopentanol 7.95
    n-heptane 0.05
    ethyl formate 11.78
    1,2-dichloroethane 26.71
    n-hexanol 4.13
    2-methoxyethanol 51.1
    isobutyl acetate 15.07
    tetrachloromethane 1.02
    n-pentyl acetate 7.19
    transcutol 143.4
    n-heptanol 2.37
    ethylbenzene 2.97
    MIBK 14.17
    2-propoxyethanol 34.69
    tert-butanol 9.95
    MTBE 10.14
    2-butoxyethanol 17.04
    propionic acid 11.62
    o-xylene 3.65
    formic acid 13.27
    diethyl ether 5.49
    m-xylene 3.61
    p-xylene 5.12
    chlorobenzene 9.97
    dimethyl carbonate 15.42
    n-octane 0.03
    formamide 28.67
    cyclopentanone 41.53
    2-pentanone 15.34
    anisole 19.87
    cyclopentyl methyl ether 12.44
    gamma-butyrolactone 48.46
    1-methoxy-2-propanol 28.52
    pyridine 54.27
    3-pentanone 11.65
    furfural 63.2
    n-dodecane 0.07
    diethylene glycol 36.41
    diisopropyl ether 1.86
    tert-amyl alcohol 7.91
    acetylacetone 41.25
    n-hexadecane 0.09
    acetophenone 23.46
    methyl propionate 16.74
    isopentyl acetate 18.12
    trichloroethylene 73.61
    n-nonanol 1.99
    cyclohexanol 5.28
    benzyl alcohol 17.61
    2-ethylhexanol 3.58
    isooctanol 2.84
    dipropyl ether 4.0
    1,2-dichlorobenzene 9.92
    ethyl lactate 11.89
    propylene carbonate 23.18
    n-methylformamide 16.17
    2-pentanol 2.7
    n-pentane 0.02
    1-propoxy-2-propanol 18.89
    1-methoxy-2-propyl acetate 32.91
    2-(2-methoxypropoxy) propanol 30.79
    mesitylene 1.78
    ε-caprolactone 29.25
    p-cymene 2.79
    epichlorohydrin 101.18
    1,1,1-trichloroethane 12.45
    2-aminoethanol 7.48
    morpholine-4-carbaldehyde 66.36
    sulfolane 48.94
    2,2,4-trimethylpentane 0.13
    2-methyltetrahydrofuran 30.08
    n-hexyl acetate 8.45
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 35.9
    sec-butyl acetate 14.45
    tert-butyl acetate 21.42
    decalin 0.19
    glycerin 14.83
    diglyme 91.37
    acrylic acid 16.53
    isopropyl myristate 4.79
    n-butyric acid 15.98
    acetyl acetate 22.33
    di(2-ethylhexyl) phthalate 8.5
    ethyl propionate 15.62
    nitromethane 76.0
    1,2-diethoxyethane 25.87
    benzonitrile 18.16
    trioctyl phosphate 3.99
    1-bromopropane 4.64
    gamma-valerolactone 87.66
    n-decanol 1.66
    triethyl phosphate 10.3
    4-methyl-2-pentanol 3.52
    propionitrile 13.56
    vinylene carbonate 25.14
    1,1,2-trichlorotrifluoroethane 64.31
    DMS 21.91
    cumene 2.33
    2-octanol 1.23
    2-hexanone 15.74
    octyl acetate 5.45
    limonene 2.93
    1,2-dimethoxyethane 68.89
    ethyl orthosilicate 9.6
    tributyl phosphate 6.06
    diacetone alcohol 30.07
    N,N-dimethylaniline 10.66
    acrylonitrile 24.4
    aniline 13.93
    1,3-propanediol 16.23
    bromobenzene 9.1
    dibromomethane 12.99
    1,1,2,2-tetrachloroethane 41.86
    2-methyl-cyclohexyl acetate 14.97
    tetrabutyl urea 8.21
    diisobutyl methanol 3.29
    2-phenylethanol 17.01
    styrene 3.88
    dioctyl adipate 10.53
    dimethyl sulfate 24.63
    ethyl butyrate 13.39
    methyl lactate 13.9
    butyl lactate 9.29
    diethyl carbonate 12.08
    propanediol butyl ether 12.4
    triethyl orthoformate 12.55
    p-tert-butyltoluene 2.54
    methyl 4-tert-butylbenzoate 17.32
    morpholine 59.27
    tert-butylamine 3.3
    n-dodecanol 1.36
    dimethoxymethane 38.51
    ethylene carbonate 18.58
    cyrene 29.67
    2-ethoxyethyl acetate 23.75
    2-ethylhexyl acetate 12.57
    1,2,4-trichlorobenzene 16.59
    4-methylpyridine 33.71
    dibutyl ether 3.36
    2,6-dimethyl-4-heptanol 3.29
    DEF 19.23
    dimethyl isosorbide 49.34
    tetrachloroethylene 19.23
    eugenol 20.15
    triacetin 21.89
    span 80 15.43
    1,4-butanediol 5.77
    1,1-dichloroethane 14.01
    2-methyl-1-pentanol 7.5
    methyl formate 15.42
    2-methyl-1-butanol 5.68
    n-decane 0.08
    butyronitrile 10.18
    3,7-dimethyl-1-octanol 3.71
    1-chlorooctane 0.78
    1-chlorotetradecane 0.5
    n-nonane 0.05
    undecane 0.08
    tert-butylcyclohexane 0.2
    cyclooctane 0.03
    cyclopentanol 6.17
    tetrahydropyran 19.29
    tert-amyl methyl ether 7.58
    2,5,8-trioxanonane 59.63
    1-hexene 0.33
    2-isopropoxyethanol 24.06
    2,2,2-trifluoroethanol 12.81
    methyl butyrate 18.66

    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