Hernangerine

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  • Identifiers

    CAS number
    31520-97-5

    Molecular formula
    C18H17NO4

    SMILES
    COC1=C(C=CC2=C1C3=C4[C@H](C2)NCCC4=CC5=C3OCO5)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 41.69%
    Phenolic 34.72%
    Spicy 32.49%
    Vanilla 28.76%
    Animal 25.62%
    Smoky 24.22%
    Sweet 23.1%
    Powdery 20.86%
    Burnt 20.57%
    Balsamic 18.84%

     

    Flavor
    Bitter 95.92%
    Bland 20.49%
    Sweet-like 19.4%
    Cedarleaf 18.96%
    Cereal 17.88%
    Very strong 17.87%
    Indole 17.83%
    Parsley 17.63%
    Alkaline 17.52%
    Lovage 16.89%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.18 (neutral)

    Molecular weight
    311.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    904°C

    Flash point

    • 238.65 ˚C est.

  • Synonyms

    • Hernangerine
    • 31520-97-5
    • L-NANDIGERINE
    • Nandigerine, (+)-
    • Hernangerine, (+)-
    • A8TEX5Y4UN
    • CHEMBL1190170
    • DTXSID90185416
    • NSC785148
    • NSC785160
    • NSC-785148
    • NSC-785160
    • 6A.ALPHA.-NORAPORPHIN-10-OL, 11-METHOXY-1,2-(METHYLENEDIOXY)-
    • (12S)-18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0{2,6}.0{8,20}.0{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol
    • (7aS)-6,7,7a,8-Tetrahydro-12-methoxy-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-11-ol
    • 5H-1,3-Benzodioxolo[6,5,4-de]benzo[g]quinolin-11-ol, 6,7,7a,8-tetrahydro-12-methoxy-, (7aS)-
    • 5H-BENZO(G)-1,3-BENZODIOXOLO(6,5,4-DE)QUINOLIN-11-OL, 6,7,7A,8-TETRAHYDRO-12-METHOXY-, (7AS)-
    • 5H-BENZO(G)-1,3-BENZODIOXOLO(6,5,4-DE)QUINOLIN-11-OL, 6,7,7A,8-TETRAHYDRO-12-METHOXY-, (S)-
    • 31520-97-5

  • Applications

    Hernangerine (CAS 31520-97-5) is principally considered as an odorant/fragrance component and is commonly evaluated for use in perfumery and cosmetics; it may also serve as an intermediate in chemical synthesis and as a process aid in polymer formulations and industrial manufacturing; it can be explored as a fragrance ingredient in household products and as a specialty additive in coatings and inks; in certain formulations it may be used as a solvent, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.82
    methanol 4.59
    isopropanol 2.28
    water 0.11
    ethyl acetate 8.76
    n-propanol 2.56
    acetone 7.83
    n-butanol 3.27
    acetonitrile 3.68
    DMF 35.01
    toluene 1.68
    isobutanol 2.37
    1,4-dioxane 10.49
    methyl acetate 7.44
    THF 17.99
    2-butanone 7.18
    n-pentanol 2.46
    sec-butanol 1.41
    n-hexane 0.05
    ethylene glycol 6.18
    NMP 37.4
    cyclohexane 0.19
    DMSO 30.67
    n-butyl acetate 11.34
    n-octanol 3.25
    chloroform 15.85
    n-propyl acetate 9.3
    acetic acid 23.66
    dichloromethane 16.06
    cyclohexanone 20.97
    propylene glycol 2.36
    isopropyl acetate 8.56
    DMAc 43.68
    2-ethoxyethanol 13.56
    isopentanol 4.55
    n-heptane 0.16
    ethyl formate 10.0
    1,2-dichloroethane 11.12
    n-hexanol 4.57
    2-methoxyethanol 23.51
    isobutyl acetate 7.96
    tetrachloromethane 2.92
    n-pentyl acetate 11.86
    transcutol 33.94
    n-heptanol 5.55
    ethylbenzene 1.3
    MIBK 7.47
    2-propoxyethanol 24.86
    tert-butanol 3.31
    MTBE 1.64
    2-butoxyethanol 19.96
    propionic acid 8.31
    o-xylene 1.98
    formic acid 22.01
    diethyl ether 2.28
    m-xylene 2.02
    p-xylene 1.85
    chlorobenzene 4.93
    dimethyl carbonate 16.77
    n-octane 0.13
    formamide 28.16
    cyclopentanone 24.61
    2-pentanone 7.88
    anisole 4.38
    cyclopentyl methyl ether 6.17
    gamma-butyrolactone 33.1
    1-methoxy-2-propanol 16.25
    pyridine 12.4
    3-pentanone 5.95
    furfural 42.38
    n-dodecane 0.19
    diethylene glycol 33.42
    diisopropyl ether 1.2
    tert-amyl alcohol 2.18
    acetylacetone 16.63
    n-hexadecane 0.23
    acetophenone 11.04
    methyl propionate 9.81
    isopentyl acetate 12.26
    trichloroethylene 28.57
    n-nonanol 4.05
    cyclohexanol 4.33
    benzyl alcohol 8.49
    2-ethylhexanol 4.26
    isooctanol 5.33
    dipropyl ether 3.19
    1,2-dichlorobenzene 7.51
    ethyl lactate 11.56
    propylene carbonate 22.65
    n-methylformamide 17.59
    2-pentanol 1.84
    n-pentane 0.07
    1-propoxy-2-propanol 15.04
    1-methoxy-2-propyl acetate 21.44
    2-(2-methoxypropoxy) propanol 17.33
    mesitylene 1.59
    ε-caprolactone 22.25
    p-cymene 3.07
    epichlorohydrin 28.87
    1,1,1-trichloroethane 6.6
    2-aminoethanol 5.17
    morpholine-4-carbaldehyde 47.46
    sulfolane 47.78
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 6.25
    n-hexyl acetate 10.33
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 20.18
    sec-butyl acetate 6.66
    tert-butyl acetate 9.35
    decalin 0.22
    glycerin 17.02
    diglyme 37.97
    acrylic acid 14.35
    isopropyl myristate 5.19
    n-butyric acid 14.57
    acetyl acetate 12.8
    di(2-ethylhexyl) phthalate 8.84
    ethyl propionate 7.82
    nitromethane 34.87
    1,2-diethoxyethane 9.29
    benzonitrile 10.55
    trioctyl phosphate 6.98
    1-bromopropane 2.42
    gamma-valerolactone 48.55
    n-decanol 3.07
    triethyl phosphate 9.44
    4-methyl-2-pentanol 2.5
    propionitrile 4.61
    vinylene carbonate 27.99
    1,1,2-trichlorotrifluoroethane 52.14
    DMS 15.34
    cumene 1.46
    2-octanol 2.81
    2-hexanone 6.28
    octyl acetate 6.59
    limonene 3.37
    1,2-dimethoxyethane 18.87
    ethyl orthosilicate 8.27
    tributyl phosphate 7.4
    diacetone alcohol 15.25
    N,N-dimethylaniline 4.78
    acrylonitrile 10.17
    aniline 5.95
    1,3-propanediol 10.63
    bromobenzene 4.25
    dibromomethane 6.84
    1,1,2,2-tetrachloroethane 20.2
    2-methyl-cyclohexyl acetate 11.19
    tetrabutyl urea 10.08
    diisobutyl methanol 3.03
    2-phenylethanol 12.05
    styrene 1.51
    dioctyl adipate 8.85
    dimethyl sulfate 30.96
    ethyl butyrate 9.63
    methyl lactate 18.29
    butyl lactate 13.44
    diethyl carbonate 9.36
    propanediol butyl ether 12.01
    triethyl orthoformate 9.46
    p-tert-butyltoluene 2.73
    methyl 4-tert-butylbenzoate 16.98
    morpholine 12.77
    tert-butylamine 1.27
    n-dodecanol 2.33
    dimethoxymethane 22.86
    ethylene carbonate 22.45
    cyrene 25.27
    2-ethoxyethyl acetate 20.1
    2-ethylhexyl acetate 9.65
    1,2,4-trichlorobenzene 10.37
    4-methylpyridine 9.46
    dibutyl ether 2.92
    2,6-dimethyl-4-heptanol 3.03
    DEF 15.76
    dimethyl isosorbide 29.58
    tetrachloroethylene 18.1
    eugenol 18.51
    triacetin 16.82
    span 80 12.82
    1,4-butanediol 4.44
    1,1-dichloroethane 4.95
    2-methyl-1-pentanol 3.23
    methyl formate 17.27
    2-methyl-1-butanol 2.94
    n-decane 0.28
    butyronitrile 4.59
    3,7-dimethyl-1-octanol 3.99
    1-chlorooctane 1.57
    1-chlorotetradecane 0.86
    n-nonane 0.18
    undecane 0.22
    tert-butylcyclohexane 0.16
    cyclooctane 0.11
    cyclopentanol 4.36
    tetrahydropyran 5.2
    tert-amyl methyl ether 1.91
    2,5,8-trioxanonane 29.05
    1-hexene 0.3
    2-isopropoxyethanol 10.04
    2,2,2-trifluoroethanol 19.72
    methyl butyrate 10.48

    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