Coriandrone B

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  • Identifiers

    CAS number
    139906-04-0

    Molecular formula
    C16H20O5

    SMILES
    C[C@H]1CC2=CC(=C3C[C@H](C(OC3=C2C(=O)O1)(C)C)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 64.13%
    Vanilla 39.6%
    Phenolic 38.56%
    Creamy 35.37%
    Powdery 34.85%
    Spicy 34.1%
    Coumarinic 30.16%
    Woody 30.12%
    Herbal 29.01%
    Hay 28.59%

     

    Flavor
    Bitter 81.55%
    Parsley 21.9%
    Cedarleaf 21.44%
    Ripe apricot 21.28%
    Red fruit 20.95%
    Eugenol 20.27%
    Sweet-like 20.14%
    Lovage 19.9%
    Naphthalic 19.44%
    Leaves 19.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.45 (neutral)

    Molecular weight
    292.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    732°C

    Flash point

    • 178.14 ˚C est.

  • Synonyms

    • Coriandrone B
    • DTXSID901317708
    • 139906-04-0
    • RefChem:919053
    • DTXCID301747511
    • SCHEMBL31537734
    • (3R,8S)-3-Hydroxy-5-methoxy-2,2,8-trimethyl-3,4,7,8-tetrahydro-2H,10H-benzo[1,2-b:6,5-c']dipyran-10-one
    • (3R,8S)-3-Hydroxy-5-methoxy-2,2,8-trimethyl-3,4,7,8-tetrahydropyrano[4,3-h]chromen-10-one
    • 139906-04-0

  • Applications

    Coriandrone B (CAS 139906-04-0) is a fragrance-related aromatic compound associated with coriander essential oil. In practice, it is commonly evaluated for use as an odorant in perfumery and may serve as an aroma component in flavor formulations. It is also used in cosmetics and personal care as a fragrance ingredient, and can be employed in household and cleaning products to impart scent. Additionally, it may function as an intermediate in the synthesis of fragrance compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 35.06
    methanol 71.93
    isopropanol 27.12
    water 0.58
    ethyl acetate 54.03
    n-propanol 33.37
    acetone 99.96
    n-butanol 30.66
    acetonitrile 47.8
    DMF 281.69
    toluene 19.49
    isobutanol 28.19
    1,4-dioxane 146.63
    methyl acetate 85.16
    THF 216.47
    2-butanone 80.5
    n-pentanol 23.47
    sec-butanol 19.89
    n-hexane 0.57
    ethylene glycol 30.68
    NMP 290.35
    cyclohexane 2.43
    DMSO 243.75
    n-butyl acetate 57.41
    n-octanol 16.96
    chloroform 299.8
    n-propyl acetate 53.37
    acetic acid 190.49
    dichloromethane 237.58
    cyclohexanone 155.1
    propylene glycol 25.45
    isopropyl acetate 42.37
    DMAc 304.41
    2-ethoxyethanol 76.38
    isopentanol 34.1
    n-heptane 0.6
    ethyl formate 75.5
    1,2-dichloroethane 136.06
    n-hexanol 28.89
    2-methoxyethanol 154.96
    isobutyl acetate 46.01
    tetrachloromethane 21.88
    n-pentyl acetate 42.13
    transcutol 209.9
    n-heptanol 18.9
    ethylbenzene 12.97
    MIBK 40.88
    2-propoxyethanol 111.08
    tert-butanol 35.91
    MTBE 17.07
    2-butoxyethanol 68.08
    propionic acid 78.69
    o-xylene 17.67
    formic acid 119.94
    diethyl ether 17.08
    m-xylene 18.46
    p-xylene 21.9
    chlorobenzene 56.14
    dimethyl carbonate 80.33
    n-octane 0.46
    formamide 146.92
    cyclopentanone 211.3
    2-pentanone 52.75
    anisole 40.81
    cyclopentyl methyl ether 58.4
    gamma-butyrolactone 270.09
    1-methoxy-2-propanol 95.8
    pyridine 104.63
    3-pentanone 48.16
    furfural 242.27
    n-dodecane 0.75
    diethylene glycol 121.67
    diisopropyl ether 6.56
    tert-amyl alcohol 23.62
    acetylacetone 99.53
    n-hexadecane 0.9
    acetophenone 67.23
    methyl propionate 70.29
    isopentyl acetate 56.53
    trichloroethylene 320.17
    n-nonanol 17.72
    cyclohexanol 43.51
    benzyl alcohol 56.05
    2-ethylhexanol 20.87
    isooctanol 18.01
    dipropyl ether 13.16
    1,2-dichlorobenzene 65.58
    ethyl lactate 48.69
    propylene carbonate 159.51
    n-methylformamide 129.32
    2-pentanol 15.66
    n-pentane 0.56
    1-propoxy-2-propanol 61.14
    1-methoxy-2-propyl acetate 80.9
    2-(2-methoxypropoxy) propanol 70.73
    mesitylene 11.34
    ε-caprolactone 153.22
    p-cymene 12.65
    epichlorohydrin 250.14
    1,1,1-trichloroethane 87.5
    2-aminoethanol 39.38
    morpholine-4-carbaldehyde 286.84
    sulfolane 294.88
    2,2,4-trimethylpentane 0.8
    2-methyltetrahydrofuran 91.5
    n-hexyl acetate 52.02
    isooctane 0.61
    2-(2-butoxyethoxy)ethanol 88.07
    sec-butyl acetate 36.47
    tert-butyl acetate 48.36
    decalin 1.97
    glycerin 78.79
    diglyme 165.14
    acrylic acid 99.73
    isopropyl myristate 21.67
    n-butyric acid 91.62
    acetyl acetate 70.81
    di(2-ethylhexyl) phthalate 37.54
    ethyl propionate 42.96
    nitromethane 265.9
    1,2-diethoxyethane 48.84
    benzonitrile 69.71
    trioctyl phosphate 26.3
    1-bromopropane 30.32
    gamma-valerolactone 300.24
    n-decanol 13.48
    triethyl phosphate 35.93
    4-methyl-2-pentanol 15.49
    propionitrile 42.86
    vinylene carbonate 174.04
    1,1,2-trichlorotrifluoroethane 234.89
    DMS 81.6
    cumene 10.77
    2-octanol 11.66
    2-hexanone 46.41
    octyl acetate 30.97
    limonene 14.4
    1,2-dimethoxyethane 126.74
    ethyl orthosilicate 31.83
    tributyl phosphate 32.12
    diacetone alcohol 68.14
    N,N-dimethylaniline 33.02
    acrylonitrile 73.17
    aniline 49.53
    1,3-propanediol 70.24
    bromobenzene 50.72
    dibromomethane 113.39
    1,1,2,2-tetrachloroethane 239.92
    2-methyl-cyclohexyl acetate 49.44
    tetrabutyl urea 43.29
    diisobutyl methanol 12.22
    2-phenylethanol 59.25
    styrene 15.1
    dioctyl adipate 41.7
    dimethyl sulfate 140.93
    ethyl butyrate 41.93
    methyl lactate 79.68
    butyl lactate 48.81
    diethyl carbonate 41.45
    propanediol butyl ether 59.45
    triethyl orthoformate 37.24
    p-tert-butyltoluene 11.46
    methyl 4-tert-butylbenzoate 62.27
    morpholine 149.75
    tert-butylamine 13.07
    n-dodecanol 10.26
    dimethoxymethane 129.08
    ethylene carbonate 147.86
    cyrene 104.82
    2-ethoxyethyl acetate 74.1
    2-ethylhexyl acetate 47.12
    1,2,4-trichlorobenzene 90.5
    4-methylpyridine 100.52
    dibutyl ether 13.92
    2,6-dimethyl-4-heptanol 12.22
    DEF 86.97
    dimethyl isosorbide 127.23
    tetrachloroethylene 147.8
    eugenol 66.22
    triacetin 73.89
    span 80 57.14
    1,4-butanediol 28.01
    1,1-dichloroethane 93.57
    2-methyl-1-pentanol 28.35
    methyl formate 140.01
    2-methyl-1-butanol 28.49
    n-decane 1.04
    butyronitrile 39.87
    3,7-dimethyl-1-octanol 18.97
    1-chlorooctane 7.51
    1-chlorotetradecane 3.77
    n-nonane 0.75
    undecane 0.86
    tert-butylcyclohexane 1.51
    cyclooctane 0.85
    cyclopentanol 57.3
    tetrahydropyran 76.89
    tert-amyl methyl ether 16.61
    2,5,8-trioxanonane 121.47
    1-hexene 3.47
    2-isopropoxyethanol 53.99
    2,2,2-trifluoroethanol 103.72
    methyl butyrate 63.64

    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