Heptaphylline

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  • Identifiers

    CAS number
    17750-35-5

    Molecular formula
    C18H17NO2

    SMILES
    CC(=CCC1=C(C(=CC2=C1NC3=CC=CC=C32)C=O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 52.22%
    Sweet 37.47%
    Floral 37.07%
    Spicy 32.44%
    Neroli 28.44%
    Bitter 26.59%
    Phenolic 26.35%
    Grape 26.18%
    Animal 25.06%
    Herbal 24.52%

     

    Flavor
    Bitter 90.84%
    Nitrile 19.87%
    Lovage 19.64%
    Cedarleaf 19.56%
    Very strong 19.37%
    Odorless 19.05%
    Parsley 18.89%
    Heather 18.83%
    Broom 18.8%
    Indole 18.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    9.27 (weak base)

    Molecular weight
    279.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    547°C

    Melting point expt.

    • 171 - 172 °C

    Flash point

    • 237.27 ˚C est.

  • Synonyms

    • Heptaphylline
    • 17750-35-5
    • 2-hydroxy-1-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carbaldehyde
    • 2-hydroxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
    • DTXSID301317762
    • RefChem:145694
    • DTXCID401747564
    • CHEBI:69927
    • CHEMBL1689799
    • SCHEMBL29695240
    • BDBM50496392
    • 3-Formyl-2-hydroxy-1-prenylcarbazole
    • Q27138271
    • 2-hydroxy-1-(3-methyl-2-butenyl)-carbazole-3-carboxaldehyde
    • 2-Hydroxy-1-(3-methyl-2-butenyl)-9H-carbazole-3-carboxaldehyde, 9CI
    • 17750-35-5

  • Applications

    Heptaphylline (CAS 17750-35-5) is commonly evaluated as a synthetic intermediate for organic synthesis, with potential applications in pharmaceuticals and agrochemicals; it may also serve as a precursor for fragrance ingredients used in perfumery and cosmetics; in industry, it could act as a specialty building block for polymer or coating formulations; and it is occasionally explored as a research chemical for materials science, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.41
    methanol 17.9
    isopropanol 10.29
    water 0.03
    ethyl acetate 44.1
    n-propanol 16.02
    acetone 58.64
    n-butanol 15.0
    acetonitrile 8.88
    DMF 232.12
    toluene 5.51
    isobutanol 11.33
    1,4-dioxane 44.7
    methyl acetate 57.96
    THF 139.08
    2-butanone 76.47
    n-pentanol 12.59
    sec-butanol 10.6
    n-hexane 0.15
    ethylene glycol 5.85
    NMP 99.8
    cyclohexane 0.16
    DMSO 74.7
    n-butyl acetate 34.59
    n-octanol 5.86
    chloroform 32.34
    n-propyl acetate 36.45
    acetic acid 37.47
    dichloromethane 29.05
    cyclohexanone 70.77
    propylene glycol 11.14
    isopropyl acetate 32.17
    DMAc 253.53
    2-ethoxyethanol 49.66
    isopentanol 17.29
    n-heptane 0.2
    ethyl formate 20.17
    1,2-dichloroethane 23.02
    n-hexanol 14.12
    2-methoxyethanol 90.53
    isobutyl acetate 32.07
    tetrachloromethane 2.07
    n-pentyl acetate 25.59
    transcutol 163.11
    n-heptanol 9.89
    ethylbenzene 4.34
    MIBK 30.02
    2-propoxyethanol 67.12
    tert-butanol 14.06
    MTBE 13.2
    2-butoxyethanol 37.52
    propionic acid 25.64
    o-xylene 3.89
    formic acid 14.86
    diethyl ether 11.36
    m-xylene 4.4
    p-xylene 7.1
    chlorobenzene 10.49
    dimethyl carbonate 43.78
    n-octane 0.17
    formamide 38.06
    cyclopentanone 118.83
    2-pentanone 48.55
    anisole 22.09
    cyclopentyl methyl ether 29.35
    gamma-butyrolactone 113.64
    1-methoxy-2-propanol 69.09
    pyridine 53.78
    3-pentanone 34.0
    furfural 78.0
    n-dodecane 0.24
    diethylene glycol 52.83
    diisopropyl ether 3.65
    tert-amyl alcohol 13.76
    acetylacetone 75.66
    n-hexadecane 0.28
    acetophenone 34.61
    methyl propionate 56.76
    isopentyl acetate 39.44
    trichloroethylene 73.73
    n-nonanol 6.93
    cyclohexanol 10.42
    benzyl alcohol 26.46
    2-ethylhexanol 9.84
    isooctanol 10.1
    dipropyl ether 9.31
    1,2-dichlorobenzene 11.95
    ethyl lactate 26.1
    propylene carbonate 59.36
    n-methylformamide 50.9
    2-pentanol 8.78
    n-pentane 0.11
    1-propoxy-2-propanol 39.24
    1-methoxy-2-propyl acetate 64.33
    2-(2-methoxypropoxy) propanol 43.57
    mesitylene 2.53
    ε-caprolactone 63.94
    p-cymene 4.09
    epichlorohydrin 129.97
    1,1,1-trichloroethane 14.48
    2-aminoethanol 14.76
    morpholine-4-carbaldehyde 132.56
    sulfolane 108.97
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 49.73
    n-hexyl acetate 23.26
    isooctane 0.23
    2-(2-butoxyethoxy)ethanol 56.09
    sec-butyl acetate 28.7
    tert-butyl acetate 34.55
    decalin 0.4
    glycerin 26.98
    diglyme 101.55
    acrylic acid 29.23
    isopropyl myristate 9.67
    n-butyric acid 35.52
    acetyl acetate 29.99
    di(2-ethylhexyl) phthalate 16.69
    ethyl propionate 32.14
    nitromethane 96.35
    1,2-diethoxyethane 37.57
    benzonitrile 20.48
    trioctyl phosphate 10.33
    1-bromopropane 7.14
    gamma-valerolactone 160.37
    n-decanol 5.3
    triethyl phosphate 17.52
    4-methyl-2-pentanol 8.42
    propionitrile 12.82
    vinylene carbonate 50.46
    1,1,2-trichlorotrifluoroethane 82.18
    DMS 44.2
    cumene 3.69
    2-octanol 6.23
    2-hexanone 35.18
    octyl acetate 13.26
    limonene 4.99
    1,2-dimethoxyethane 86.92
    ethyl orthosilicate 16.0
    tributyl phosphate 12.95
    diacetone alcohol 53.47
    N,N-dimethylaniline 15.61
    acrylonitrile 23.19
    aniline 17.1
    1,3-propanediol 26.61
    bromobenzene 8.03
    dibromomethane 11.28
    1,1,2,2-tetrachloroethane 44.8
    2-methyl-cyclohexyl acetate 26.27
    tetrabutyl urea 17.73
    diisobutyl methanol 6.29
    2-phenylethanol 27.85
    styrene 5.28
    dioctyl adipate 19.43
    dimethyl sulfate 68.95
    ethyl butyrate 23.68
    methyl lactate 38.86
    butyl lactate 26.48
    diethyl carbonate 19.16
    propanediol butyl ether 29.76
    triethyl orthoformate 20.32
    p-tert-butyltoluene 3.94
    methyl 4-tert-butylbenzoate 31.57
    morpholine 73.24
    tert-butylamine 5.21
    n-dodecanol 3.99
    dimethoxymethane 108.72
    ethylene carbonate 36.81
    cyrene 51.5
    2-ethoxyethyl acetate 52.34
    2-ethylhexyl acetate 28.34
    1,2,4-trichlorobenzene 18.61
    4-methylpyridine 45.38
    dibutyl ether 7.12
    2,6-dimethyl-4-heptanol 6.29
    DEF 62.43
    dimethyl isosorbide 70.79
    tetrachloroethylene 24.53
    eugenol 37.19
    triacetin 39.69
    span 80 31.82
    1,4-butanediol 9.35
    1,1-dichloroethane 15.11
    2-methyl-1-pentanol 16.35
    methyl formate 38.22
    2-methyl-1-butanol 14.9
    n-decane 0.33
    butyronitrile 11.74
    3,7-dimethyl-1-octanol 7.96
    1-chlorooctane 2.28
    1-chlorotetradecane 1.24
    n-nonane 0.23
    undecane 0.27
    tert-butylcyclohexane 0.45
    cyclooctane 0.09
    cyclopentanol 14.96
    tetrahydropyran 28.16
    tert-amyl methyl ether 11.86
    2,5,8-trioxanonane 68.56
    1-hexene 1.63
    2-isopropoxyethanol 38.3
    2,2,2-trifluoroethanol 17.6
    methyl butyrate 40.65

    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