Heteronemin

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  • Identifiers

    CAS number
    62008-04-2

    Molecular formula
    C29H44O6

    SMILES
    CC(=O)O[C@H]1C[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C[C@H]([C@@]2([C@@H]5C1=CO[C@H]5OC(=O)C)C)O)(CCCC4(C)C)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 70.71%
    Herbal 52.09%
    Balsamic 46.13%
    Pine 43.42%
    Spicy 43.12%
    Cedar 42.24%
    Fresh 41.04%
    Fruity 37.08%
    Amber 35.72%
    Camphoreous 35.09%

     

    Flavor
    Bitter 50.56%
    Woody 44.05%
    Pine 41.37%
    Herbal 37.12%
    Sweet 36.88%
    Camphor 36.77%
    Balsam 34.59%
    Fresh 25.51%
    Minty 23.86%
    Fir 23.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    5.31 (weak acid)

    Molecular weight
    488.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    422°C

    Flash point

    • 228.24 ˚C est.

  • Synonyms

    • Heteronemin
    • 62008-04-2
    • [(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-acetyloxy-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
    • ((1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-acetyloxy-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro(2,1-e)(2)benzofuran-4-yl) acetate
    • RefChem:145866
    • ((1S,4S,5bR,11aS,13R,13aS,13bR)-1-acetyloxy-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro(2,1-e)(2)benzofuran-4-yl) acetate
    • 633-091-6
    • CHEMBL514498
    • SCHEMBL2321982
    • BDBM50398322
    • CCG-257553
    • 62008-04-2

  • Applications

    Heteronemin, CAS 62008-04-2, is primarily encountered as a marine natural product studied in pharmaceutical research, where it is often used as a scaffold or lead compound in medicinal chemistry investigations owing to its complex terpenoid structure and reported biological activities. It can also serve as an organic synthesis intermediate or building block for preparing more elaborated analogs in academic and industrial laboratories. The compound is commonly evaluated in natural product libraries and screening campaigns to identify novel bioactive agents. Potential applications may extend to agrochemical research or as a reference compound in structure–activity studies, with use being subject to regulatory and formulation considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 48.96
    methanol 43.89
    isopropanol 33.25
    water 0.07
    ethyl acetate 70.96
    n-propanol 65.12
    acetone 91.84
    n-butanol 44.95
    acetonitrile 52.93
    DMF 318.82
    toluene 34.1
    isobutanol 32.54
    1,4-dioxane 118.12
    methyl acetate 74.53
    THF 302.39
    2-butanone 91.95
    n-pentanol 29.94
    sec-butanol 23.64
    n-hexane 0.76
    ethylene glycol 10.43
    NMP 361.63
    cyclohexane 1.39
    DMSO 163.62
    n-butyl acetate 37.17
    n-octanol 7.66
    chloroform 287.91
    n-propyl acetate 40.6
    acetic acid 165.57
    dichloromethane 184.79
    cyclohexanone 132.68
    propylene glycol 20.34
    isopropyl acetate 45.96
    DMAc 286.49
    2-ethoxyethanol 79.35
    isopentanol 23.87
    n-heptane 0.52
    ethyl formate 53.62
    1,2-dichloroethane 89.83
    n-hexanol 25.1
    2-methoxyethanol 129.11
    isobutyl acetate 27.07
    tetrachloromethane 24.96
    n-pentyl acetate 30.74
    transcutol 83.36
    n-heptanol 13.58
    ethylbenzene 10.5
    MIBK 34.27
    2-propoxyethanol 121.05
    tert-butanol 18.48
    MTBE 15.18
    2-butoxyethanol 60.44
    propionic acid 77.22
    o-xylene 13.79
    formic acid 57.33
    diethyl ether 33.91
    m-xylene 17.3
    p-xylene 13.11
    chlorobenzene 61.14
    dimethyl carbonate 83.67
    n-octane 0.18
    formamide 77.63
    cyclopentanone 230.05
    2-pentanone 73.08
    anisole 39.0
    cyclopentyl methyl ether 73.85
    gamma-butyrolactone 280.88
    1-methoxy-2-propanol 118.94
    pyridine 160.69
    3-pentanone 58.34
    furfural 200.26
    n-dodecane 0.14
    diethylene glycol 68.16
    diisopropyl ether 5.73
    tert-amyl alcohol 13.65
    acetylacetone 92.07
    n-hexadecane 0.17
    acetophenone 54.38
    methyl propionate 92.24
    isopentyl acetate 31.19
    trichloroethylene 258.64
    n-nonanol 8.85
    cyclohexanol 25.92
    benzyl alcohol 46.71
    2-ethylhexanol 10.13
    isooctanol 9.61
    dipropyl ether 14.42
    1,2-dichlorobenzene 52.53
    ethyl lactate 35.48
    propylene carbonate 127.38
    n-methylformamide 155.12
    2-pentanol 16.91
    n-pentane 0.99
    1-propoxy-2-propanol 60.9
    1-methoxy-2-propyl acetate 74.53
    2-(2-methoxypropoxy) propanol 41.57
    mesitylene 6.87
    ε-caprolactone 141.6
    p-cymene 5.54
    epichlorohydrin 285.53
    1,1,1-trichloroethane 79.75
    2-aminoethanol 36.91
    morpholine-4-carbaldehyde 291.67
    sulfolane 281.33
    2,2,4-trimethylpentane 0.51
    2-methyltetrahydrofuran 102.71
    n-hexyl acetate 30.62
    isooctane 0.36
    2-(2-butoxyethoxy)ethanol 51.68
    sec-butyl acetate 25.76
    tert-butyl acetate 36.03
    decalin 0.9
    glycerin 39.72
    diglyme 106.13
    acrylic acid 91.36
    isopropyl myristate 8.34
    n-butyric acid 101.5
    acetyl acetate 67.66
    di(2-ethylhexyl) phthalate 18.53
    ethyl propionate 38.68
    nitromethane 246.91
    1,2-diethoxyethane 23.68
    benzonitrile 48.43
    trioctyl phosphate 11.21
    1-bromopropane 39.27
    gamma-valerolactone 369.7
    n-decanol 5.0
    triethyl phosphate 18.17
    4-methyl-2-pentanol 8.89
    propionitrile 50.95
    vinylene carbonate 139.17
    1,1,2-trichlorotrifluoroethane 206.6
    DMS 43.3
    cumene 6.08
    2-octanol 5.42
    2-hexanone 38.61
    octyl acetate 14.34
    limonene 7.14
    1,2-dimethoxyethane 91.74
    ethyl orthosilicate 15.5
    tributyl phosphate 11.93
    diacetone alcohol 50.17
    N,N-dimethylaniline 25.19
    acrylonitrile 78.0
    aniline 61.49
    1,3-propanediol 55.96
    bromobenzene 57.69
    dibromomethane 101.51
    1,1,2,2-tetrachloroethane 178.96
    2-methyl-cyclohexyl acetate 30.59
    tetrabutyl urea 17.58
    diisobutyl methanol 4.1
    2-phenylethanol 46.5
    styrene 15.04
    dioctyl adipate 21.34
    dimethyl sulfate 144.15
    ethyl butyrate 29.7
    methyl lactate 77.61
    butyl lactate 33.25
    diethyl carbonate 22.39
    propanediol butyl ether 37.42
    triethyl orthoformate 22.36
    p-tert-butyltoluene 4.91
    methyl 4-tert-butylbenzoate 42.55
    morpholine 175.52
    tert-butylamine 6.94
    n-dodecanol 2.84
    dimethoxymethane 175.44
    ethylene carbonate 106.88
    cyrene 79.03
    2-ethoxyethyl acetate 58.5
    2-ethylhexyl acetate 24.48
    1,2,4-trichlorobenzene 81.93
    4-methylpyridine 127.72
    dibutyl ether 5.4
    2,6-dimethyl-4-heptanol 4.1
    DEF 98.61
    dimethyl isosorbide 82.82
    tetrachloroethylene 105.23
    eugenol 50.11
    triacetin 48.68
    span 80 36.54
    1,4-butanediol 22.47
    1,1-dichloroethane 88.67
    2-methyl-1-pentanol 18.24
    methyl formate 98.05
    2-methyl-1-butanol 24.52
    n-decane 0.33
    butyronitrile 44.1
    3,7-dimethyl-1-octanol 7.14
    1-chlorooctane 3.35
    1-chlorotetradecane 0.9
    n-nonane 0.26
    undecane 0.2
    tert-butylcyclohexane 0.67
    cyclooctane 0.45
    cyclopentanol 51.35
    tetrahydropyran 81.9
    tert-amyl methyl ether 14.44
    2,5,8-trioxanonane 60.62
    1-hexene 5.13
    2-isopropoxyethanol 47.2
    2,2,2-trifluoroethanol 70.44
    methyl butyrate 50.24

    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