(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal

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  • Identifiers

    CAS number
    1183-12-6

    Molecular formula
    C33H36O7

    SMILES
    CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C=O)O)C=CC(O2)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 37.37%
    Sweet 35.75%
    Mint 32.02%
    Fresh 31.97%
    Spicy 31.51%
    Floral 31.05%
    Herbal 30.89%
    Fruity 24.22%
    Celery 23.81%
    Citrus 23.49%

     

    Flavor
    Bitter 88.1%
    Cedarleaf 20.29%
    Lovage 19.62%
    Parsley 18.99%
    Basil 18.82%
    Ripe apricot 18.45%
    Heather 18.33%
    Red fruit 18.16%
    Broom 18.06%
    Genet 17.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    8.95 (weak base)

    Molecular weight
    544.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    1301°C

    Flash point

    • 197.61 ˚C est.

  • Synonyms

    • Morellin
    • 1183-12-6
    • (2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal
    • (Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal
    • CHEBI:6995
    • orb3024353
    • SCHEMBL30050465
    • DTXSID801319149
    • Q27107387
    • (2Z)-4-[(1R,3aS,5S,14aS)-8-Hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-1H,3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal
    • 1183-12-6

  • Applications

    Applications for the chemical (2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal (CAS 1183-12-6) span dye and pigment chemistry and the development of functional materials: as a fluorescent dye or pigment for inks, coatings, and plastics; as a fluorescent probe or labeling reagent in analytical chemistry and bioimaging research; as an intermediate in the synthesis of advanced dyes and polycyclic aromatic compounds; as a dopant or active component in organic electronics and optoelectronic materials (including OLEDs and related devices); and as a UV-Vis absorbing additive or stabilizer in coatings and polymer formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 46.48
    methanol 60.21
    isopropanol 33.14
    water 0.12
    ethyl acetate 136.83
    n-propanol 58.6
    acetone 156.88
    n-butanol 48.71
    acetonitrile 98.47
    DMF 382.27
    toluene 59.27
    isobutanol 39.16
    1,4-dioxane 138.72
    methyl acetate 152.93
    THF 314.22
    2-butanone 158.53
    n-pentanol 35.53
    sec-butanol 35.98
    n-hexane 1.65
    ethylene glycol 20.73
    NMP 610.66
    cyclohexane 2.96
    DMSO 217.23
    n-butyl acetate 64.93
    n-octanol 15.01
    chloroform 515.5
    n-propyl acetate 79.41
    acetic acid 400.14
    dichloromethane 360.92
    cyclohexanone 232.51
    propylene glycol 30.81
    isopropyl acetate 82.17
    DMAc 423.92
    2-ethoxyethanol 96.39
    isopentanol 37.2
    n-heptane 1.17
    ethyl formate 104.02
    1,2-dichloroethane 184.26
    n-hexanol 27.41
    2-methoxyethanol 164.52
    isobutyl acetate 52.87
    tetrachloromethane 47.85
    n-pentyl acetate 57.18
    transcutol 144.99
    n-heptanol 18.87
    ethylbenzene 23.26
    MIBK 66.66
    2-propoxyethanol 135.83
    tert-butanol 30.03
    MTBE 27.6
    2-butoxyethanol 75.96
    propionic acid 145.02
    o-xylene 30.76
    formic acid 132.25
    diethyl ether 45.08
    m-xylene 31.75
    p-xylene 31.12
    chlorobenzene 106.21
    dimethyl carbonate 158.51
    n-octane 0.63
    formamide 142.11
    cyclopentanone 356.95
    2-pentanone 123.71
    anisole 56.24
    cyclopentyl methyl ether 104.55
    gamma-butyrolactone 485.65
    1-methoxy-2-propanol 135.65
    pyridine 209.43
    3-pentanone 105.74
    furfural 313.53
    n-dodecane 0.7
    diethylene glycol 93.82
    diisopropyl ether 10.9
    tert-amyl alcohol 29.38
    acetylacetone 172.74
    n-hexadecane 0.83
    acetophenone 86.86
    methyl propionate 171.94
    isopentyl acetate 56.47
    trichloroethylene 568.95
    n-nonanol 15.98
    cyclohexanol 51.95
    benzyl alcohol 75.31
    2-ethylhexanol 17.42
    isooctanol 16.09
    dipropyl ether 22.33
    1,2-dichlorobenzene 105.11
    ethyl lactate 68.34
    propylene carbonate 238.27
    n-methylformamide 212.56
    2-pentanol 28.57
    n-pentane 1.92
    1-propoxy-2-propanol 76.33
    1-methoxy-2-propyl acetate 110.1
    2-(2-methoxypropoxy) propanol 71.18
    mesitylene 15.13
    ε-caprolactone 245.06
    p-cymene 12.27
    epichlorohydrin 461.97
    1,1,1-trichloroethane 186.48
    2-aminoethanol 42.02
    morpholine-4-carbaldehyde 417.45
    sulfolane 538.55
    2,2,4-trimethylpentane 1.48
    2-methyltetrahydrofuran 149.64
    n-hexyl acetate 63.71
    isooctane 0.91
    2-(2-butoxyethoxy)ethanol 81.37
    sec-butyl acetate 51.44
    tert-butyl acetate 65.19
    decalin 2.34
    glycerin 63.0
    diglyme 131.8
    acrylic acid 187.02
    isopropyl myristate 22.16
    n-butyric acid 179.54
    acetyl acetate 133.77
    di(2-ethylhexyl) phthalate 39.92
    ethyl propionate 76.14
    nitromethane 483.55
    1,2-diethoxyethane 43.69
    benzonitrile 91.96
    trioctyl phosphate 26.11
    1-bromopropane 77.78
    gamma-valerolactone 525.82
    n-decanol 10.89
    triethyl phosphate 36.93
    4-methyl-2-pentanol 18.29
    propionitrile 90.59
    vinylene carbonate 261.73
    1,1,2-trichlorotrifluoroethane 366.27
    DMS 89.96
    cumene 14.39
    2-octanol 11.24
    2-hexanone 72.71
    octyl acetate 34.15
    limonene 15.86
    1,2-dimethoxyethane 115.47
    ethyl orthosilicate 29.66
    tributyl phosphate 31.93
    diacetone alcohol 95.05
    N,N-dimethylaniline 42.7
    acrylonitrile 150.61
    aniline 86.43
    1,3-propanediol 65.8
    bromobenzene 107.74
    dibromomethane 207.59
    1,1,2,2-tetrachloroethane 360.37
    2-methyl-cyclohexyl acetate 53.42
    tetrabutyl urea 44.53
    diisobutyl methanol 9.34
    2-phenylethanol 67.74
    styrene 29.79
    dioctyl adipate 44.58
    dimethyl sulfate 266.82
    ethyl butyrate 52.69
    methyl lactate 139.95
    butyl lactate 61.26
    diethyl carbonate 40.64
    propanediol butyl ether 61.01
    triethyl orthoformate 38.24
    p-tert-butyltoluene 10.71
    methyl 4-tert-butylbenzoate 72.69
    morpholine 195.6
    tert-butylamine 12.89
    n-dodecanol 7.5
    dimethoxymethane 210.06
    ethylene carbonate 198.65
    cyrene 123.55
    2-ethoxyethyl acetate 95.12
    2-ethylhexyl acetate 47.02
    1,2,4-trichlorobenzene 151.75
    4-methylpyridine 184.37
    dibutyl ether 14.46
    2,6-dimethyl-4-heptanol 9.34
    DEF 169.14
    dimethyl isosorbide 131.17
    tetrachloroethylene 212.01
    eugenol 71.28
    triacetin 93.71
    span 80 61.18
    1,4-butanediol 30.54
    1,1-dichloroethane 186.65
    2-methyl-1-pentanol 30.87
    methyl formate 183.7
    2-methyl-1-butanol 40.81
    n-decane 1.17
    butyronitrile 76.47
    3,7-dimethyl-1-octanol 15.32
    1-chlorooctane 8.47
    1-chlorotetradecane 3.53
    n-nonane 0.92
    undecane 0.87
    tert-butylcyclohexane 1.83
    cyclooctane 1.16
    cyclopentanol 82.89
    tetrahydropyran 106.87
    tert-amyl methyl ether 30.08
    2,5,8-trioxanonane 90.81
    1-hexene 10.26
    2-isopropoxyethanol 65.65
    2,2,2-trifluoroethanol 151.48
    methyl butyrate 94.51

    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