Isorosmanol

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  • Identifiers

    CAS number
    93780-80-4

    Molecular formula
    C20H26O5

    SMILES
    CC(C)C1=C(C(=C2C(=C1)[C@@H]3[C@@H]([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 46.08%
    Phenolic 40.93%
    Spicy 38.62%
    Woody 33.56%
    Balsamic 26.05%
    Dry 24.59%
    Cooling 23.02%
    Smoky 22.21%
    Mint 21.81%
    Medicinal 20.2%

     

    Flavor
    Bitter 89.78%
    Bland 25.86%
    Cedarleaf 22.34%
    Sweet-like 20.39%
    Parsley 20.28%
    Odorless 20.11%
    Lovage 20.09%
    Ripe apricot 19.44%
    Red fruit 19.34%
    Eugenol 18.87%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.01 (weak base)

    Molecular weight
    346.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1125°C

    Flash point

    • 217.28 ˚C est.

  • Synonyms

    • isorosmanol
    • 93780-80-4
    • DTXSID601318169
    • (1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
    • (1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(6.6.2.01,10.02,7)hexadeca-2,4,6-trien-15-one
    • RefChem:149938
    • DTXCID901747957
    • CHEMBL494659
    • orb1684503
    • SCHEMBL13294492
    • CHEBI:175403
    • HY-N4191
    • AKOS037515328
    • DA-74587
    • MS-25327
    • CS-0032384
    • 6alpha,11,12-Trihydroxy-7beta-7,20-epoxyabieta-8,11,13-trien-20-one
    • (4aR,9R,10R,10aS)-1,3,4,9,10,10a-Hexahydro-5,6,10-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-2H-9,4a-(epoxymethano)phenanthren-12-one;
    • 93780-80-4

  • Applications

    Isorosmanol (CAS 93780-80-4) is a natural meroterpenoid isolated from marine sources and is primarily of interest for its bioactive properties; in research contexts it has been studied for antioxidant and antimicrobial activities and used as a lead compound in medicinal chemistry. In cosmetics/personal care, it is explored as a bioactive ingredient with potential antioxidant effects. In household products and cleaning formulations, it may be considered as an antimicrobial additive. In coatings/inks, it is investigated as a bioactive additive to impart antimicrobial properties. In industrial manufacturing, it can serve as a synthetic intermediate for the development of related structures or as a starting point in organic synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.29
    methanol 33.47
    isopropanol 17.2
    water 0.16
    ethyl acetate 18.69
    n-propanol 20.39
    acetone 25.92
    n-butanol 19.64
    acetonitrile 7.75
    DMF 96.8
    toluene 8.58
    isobutanol 13.68
    1,4-dioxane 38.8
    methyl acetate 18.4
    THF 105.09
    2-butanone 26.75
    n-pentanol 11.34
    sec-butanol 10.15
    n-hexane 0.31
    ethylene glycol 15.29
    NMP 121.18
    cyclohexane 0.7
    DMSO 82.2
    n-butyl acetate 22.46
    n-octanol 6.58
    chloroform 28.03
    n-propyl acetate 13.03
    acetic acid 51.19
    dichloromethane 23.01
    cyclohexanone 57.92
    propylene glycol 14.01
    isopropyl acetate 18.1
    DMAc 79.09
    2-ethoxyethanol 32.35
    isopentanol 17.92
    n-heptane 0.37
    ethyl formate 19.13
    1,2-dichloroethane 22.7
    n-hexanol 18.54
    2-methoxyethanol 79.52
    isobutyl acetate 11.48
    tetrachloromethane 5.04
    n-pentyl acetate 21.79
    transcutol 46.36
    n-heptanol 12.65
    ethylbenzene 4.16
    MIBK 18.81
    2-propoxyethanol 65.22
    tert-butanol 17.73
    MTBE 6.68
    2-butoxyethanol 38.54
    propionic acid 24.54
    o-xylene 6.5
    formic acid 43.08
    diethyl ether 8.96
    m-xylene 7.89
    p-xylene 5.29
    chlorobenzene 12.19
    dimethyl carbonate 25.82
    n-octane 0.25
    formamide 50.19
    cyclopentanone 88.88
    2-pentanone 25.75
    anisole 9.55
    cyclopentyl methyl ether 26.37
    gamma-butyrolactone 93.97
    1-methoxy-2-propanol 56.27
    pyridine 39.09
    3-pentanone 17.2
    furfural 74.54
    n-dodecane 0.24
    diethylene glycol 66.4
    diisopropyl ether 3.27
    tert-amyl alcohol 10.67
    acetylacetone 33.49
    n-hexadecane 0.29
    acetophenone 18.15
    methyl propionate 24.05
    isopentyl acetate 24.53
    trichloroethylene 48.8
    n-nonanol 7.31
    cyclohexanol 17.65
    benzyl alcohol 19.58
    2-ethylhexanol 9.7
    isooctanol 10.45
    dipropyl ether 6.14
    1,2-dichlorobenzene 14.43
    ethyl lactate 17.35
    propylene carbonate 46.0
    n-methylformamide 53.95
    2-pentanol 10.07
    n-pentane 0.41
    1-propoxy-2-propanol 35.56
    1-methoxy-2-propyl acetate 39.65
    2-(2-methoxypropoxy) propanol 24.68
    mesitylene 4.6
    ε-caprolactone 51.55
    p-cymene 5.64
    epichlorohydrin 88.24
    1,1,1-trichloroethane 14.68
    2-aminoethanol 23.07
    morpholine-4-carbaldehyde 107.34
    sulfolane 127.0
    2,2,4-trimethylpentane 0.35
    2-methyltetrahydrofuran 30.18
    n-hexyl acetate 20.09
    isooctane 0.35
    2-(2-butoxyethoxy)ethanol 33.15
    sec-butyl acetate 10.22
    tert-butyl acetate 19.75
    decalin 0.63
    glycerin 41.65
    diglyme 55.09
    acrylic acid 34.34
    isopropyl myristate 7.7
    n-butyric acid 37.42
    acetyl acetate 19.06
    di(2-ethylhexyl) phthalate 13.93
    ethyl propionate 12.05
    nitromethane 59.14
    1,2-diethoxyethane 14.3
    benzonitrile 19.57
    trioctyl phosphate 11.32
    1-bromopropane 7.51
    gamma-valerolactone 127.23
    n-decanol 5.05
    triethyl phosphate 11.4
    4-methyl-2-pentanol 8.52
    propionitrile 11.94
    vinylene carbonate 45.98
    1,1,2-trichlorotrifluoroethane 73.38
    DMS 25.41
    cumene 3.67
    2-octanol 6.75
    2-hexanone 13.44
    octyl acetate 10.64
    limonene 6.35
    1,2-dimethoxyethane 36.27
    ethyl orthosilicate 10.34
    tributyl phosphate 10.78
    diacetone alcohol 34.58
    N,N-dimethylaniline 9.05
    acrylonitrile 21.9
    aniline 17.8
    1,3-propanediol 41.0
    bromobenzene 9.45
    dibromomethane 13.0
    1,1,2,2-tetrachloroethane 36.6
    2-methyl-cyclohexyl acetate 17.28
    tetrabutyl urea 15.8
    diisobutyl methanol 6.08
    2-phenylethanol 29.17
    styrene 4.03
    dioctyl adipate 12.86
    dimethyl sulfate 48.64
    ethyl butyrate 13.55
    methyl lactate 36.75
    butyl lactate 23.94
    diethyl carbonate 10.66
    propanediol butyl ether 26.03
    triethyl orthoformate 12.34
    p-tert-butyltoluene 5.54
    methyl 4-tert-butylbenzoate 26.19
    morpholine 50.66
    tert-butylamine 6.14
    n-dodecanol 3.51
    dimethoxymethane 60.24
    ethylene carbonate 38.49
    cyrene 42.1
    2-ethoxyethyl acetate 31.94
    2-ethylhexyl acetate 17.98
    1,2,4-trichlorobenzene 20.36
    4-methylpyridine 31.22
    dibutyl ether 4.08
    2,6-dimethyl-4-heptanol 6.08
    DEF 31.15
    dimethyl isosorbide 49.65
    tetrachloroethylene 28.48
    eugenol 28.46
    triacetin 22.91
    span 80 23.78
    1,4-butanediol 14.06
    1,1-dichloroethane 12.99
    2-methyl-1-pentanol 10.47
    methyl formate 43.86
    2-methyl-1-butanol 13.15
    n-decane 0.39
    butyronitrile 11.72
    3,7-dimethyl-1-octanol 7.33
    1-chlorooctane 2.59
    1-chlorotetradecane 1.17
    n-nonane 0.29
    undecane 0.3
    tert-butylcyclohexane 0.55
    cyclooctane 0.34
    cyclopentanol 25.14
    tetrahydropyran 24.54
    tert-amyl methyl ether 6.5
    2,5,8-trioxanonane 36.11
    1-hexene 1.54
    2-isopropoxyethanol 20.11
    2,2,2-trifluoroethanol 27.9
    methyl butyrate 16.84

    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