Neohydnocarpin

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  • Identifiers

    CAS number
    71417-57-7

    Molecular formula
    C25H20O9

    SMILES
    COC1=C(C=CC(=C1)[C@@H]2[C@@H](C3=C(C4=CC(=C(C=C24)O)O)OC5=CC(=CC(=C5C3=O)O)O)CO)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 62.89%
    Phenolic 51.6%
    Burnt 31.09%
    Vanilla 29.31%
    Smoky 27.46%
    Spicy 26.83%
    Balsamic 24.22%
    Savory 22.03%
    Medicinal 20.91%
    Milky 20.4%

     

    Flavor
    Bitter 94.83%
    Odorless 28.11%
    Bland 26.15%
    Sweet-like 22.37%
    Cedarleaf 20.19%
    Parsley 19.48%
    Lovage 19.29%
    Very strong 18.91%
    Nitrile 18.91%
    Eugenol 18.89%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    10.26 (weak base)

    Molecular weight
    464.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2645°C

    Flash point

    • 335.65 ˚C est.

  • Synonyms

    • Neohydnocarpin
    • 71417-57-7
    • DTXSID10221608
    • (5S,6S)-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
    • (5S,6S)-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-5,6-dihydrobenzo(c)xanthen-7-one
    • RefChem:165259
    • DTXCID00144099
    • cis-(-)-5,6-Dihydro-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-7H-benzo(c)xanthen-7-one
    • (5S,6S)-2,3,8,10-Tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-5,6-dihydro-7H-benzo[c]xanthen-7-one
    • 7H-Benzo(c)xanthen-7-one, 5,6-dihydro-2,3,8,10-tetrahydroxy-5-(4-hydroxy-3-methoxyphenyl)-6-(hydroxymethyl)-, cis-(-)-
    • 71417-57-7

  • Applications

    Neohydnocarpin (CAS 71417-57-7) is primarily used as a synthetic intermediate and building block in organic chemistry, enabling the preparation of naphthoquinone-based and related polycyclic derivatives for medicinal chemistry research. It is commonly evaluated as a scaffold in pharmaceutical research to explore structure–activity relationships and to access derivative compounds. In natural product and phytochemical studies, the compound is used to probe biosynthetic pathways and to characterize related natural products. In analytical chemistry, it serves as a reference compound or starting material for method development and quality control of related natural products. Additionally, neohydnocarpin is investigated for antioxidant and redox-active properties in research contexts, and may be employed in exploratory materials science as a precursor for specialized polymers or coatings where naphthoquinone chromophores are relevant.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.69
    methanol 2.84
    isopropanol 1.35
    water 0.01
    ethyl acetate 0.94
    n-propanol 2.51
    acetone 1.47
    n-butanol 1.05
    acetonitrile 0.38
    DMF 24.59
    toluene 0.1
    isobutanol 0.76
    1,4-dioxane 4.61
    methyl acetate 1.35
    THF 12.79
    2-butanone 2.59
    n-pentanol 0.62
    sec-butanol 1.0
    n-hexane 0.01
    ethylene glycol 6.66
    NMP 18.39
    cyclohexane 0.01
    DMSO 48.33
    n-butyl acetate 0.61
    n-octanol 0.61
    chloroform 0.11
    n-propyl acetate 0.73
    acetic acid 7.78
    dichloromethane 0.12
    cyclohexanone 3.01
    propylene glycol 5.59
    isopropyl acetate 0.57
    DMAc 26.58
    2-ethoxyethanol 11.0
    isopentanol 0.45
    n-heptane 0.01
    ethyl formate 1.2
    1,2-dichloroethane 0.18
    n-hexanol 0.4
    2-methoxyethanol 31.32
    isobutyl acetate 0.25
    tetrachloromethane 0.02
    n-pentyl acetate 1.06
    transcutol 10.54
    n-heptanol 0.73
    ethylbenzene 0.06
    MIBK 0.43
    2-propoxyethanol 9.8
    tert-butanol 0.65
    MTBE 0.23
    2-butoxyethanol 5.25
    propionic acid 2.88
    o-xylene 0.07
    formic acid 10.64
    diethyl ether 0.5
    m-xylene 0.06
    p-xylene 0.06
    chlorobenzene 0.05
    dimethyl carbonate 2.32
    n-octane 0.01
    formamide 13.45
    cyclopentanone 6.84
    2-pentanone 1.12
    anisole 0.34
    cyclopentyl methyl ether 0.96
    gamma-butyrolactone 9.21
    1-methoxy-2-propanol 16.29
    pyridine 2.54
    3-pentanone 0.79
    furfural 5.66
    n-dodecane 0.01
    diethylene glycol 14.19
    diisopropyl ether 0.06
    tert-amyl alcohol 0.6
    acetylacetone 1.95
    n-hexadecane 0.01
    acetophenone 0.67
    methyl propionate 2.16
    isopentyl acetate 0.47
    trichloroethylene 0.41
    n-nonanol 0.7
    cyclohexanol 0.54
    benzyl alcohol 0.84
    2-ethylhexanol 0.21
    isooctanol 0.45
    dipropyl ether 0.53
    1,2-dichlorobenzene 0.05
    ethyl lactate 1.94
    propylene carbonate 1.67
    n-methylformamide 11.39
    2-pentanol 0.38
    n-pentane 0.01
    1-propoxy-2-propanol 5.27
    1-methoxy-2-propyl acetate 2.68
    2-(2-methoxypropoxy) propanol 4.05
    mesitylene 0.03
    ε-caprolactone 3.4
    p-cymene 0.06
    epichlorohydrin 5.45
    1,1,1-trichloroethane 0.04
    2-aminoethanol 7.73
    morpholine-4-carbaldehyde 22.74
    sulfolane 18.18
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.96
    n-hexyl acetate 1.07
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.04
    sec-butyl acetate 0.33
    tert-butyl acetate 0.56
    decalin 0.01
    glycerin 21.86
    diglyme 9.56
    acrylic acid 4.34
    isopropyl myristate 0.37
    n-butyric acid 2.18
    acetyl acetate 0.51
    di(2-ethylhexyl) phthalate 0.61
    ethyl propionate 0.69
    nitromethane 11.09
    1,2-diethoxyethane 1.65
    benzonitrile 0.33
    trioctyl phosphate 0.55
    1-bromopropane 0.08
    gamma-valerolactone 23.88
    n-decanol 0.46
    triethyl phosphate 0.42
    4-methyl-2-pentanol 0.16
    propionitrile 0.63
    vinylene carbonate 1.59
    1,1,2-trichlorotrifluoroethane 12.87
    DMS 1.29
    cumene 0.03
    2-octanol 0.39
    2-hexanone 0.75
    octyl acetate 0.69
    limonene 0.08
    1,2-dimethoxyethane 8.98
    ethyl orthosilicate 0.37
    tributyl phosphate 0.5
    diacetone alcohol 2.96
    N,N-dimethylaniline 0.27
    acrylonitrile 1.44
    aniline 0.49
    1,3-propanediol 8.8
    bromobenzene 0.03
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 0.46
    2-methyl-cyclohexyl acetate 0.49
    tetrabutyl urea 1.07
    diisobutyl methanol 0.12
    2-phenylethanol 0.73
    styrene 0.06
    dioctyl adipate 0.86
    dimethyl sulfate 4.76
    ethyl butyrate 0.55
    methyl lactate 6.68
    butyl lactate 2.19
    diethyl carbonate 0.38
    propanediol butyl ether 5.32
    triethyl orthoformate 0.74
    p-tert-butyltoluene 0.05
    methyl 4-tert-butylbenzoate 1.44
    morpholine 10.64
    tert-butylamine 0.13
    n-dodecanol 0.29
    dimethoxymethane 10.7
    ethylene carbonate 1.21
    cyrene 5.25
    2-ethoxyethyl acetate 2.61
    2-ethylhexyl acetate 0.34
    1,2,4-trichlorobenzene 0.13
    4-methylpyridine 1.0
    dibutyl ether 0.4
    2,6-dimethyl-4-heptanol 0.12
    DEF 3.25
    dimethyl isosorbide 5.02
    tetrachloroethylene 0.32
    eugenol 2.08
    triacetin 2.06
    span 80 3.37
    1,4-butanediol 2.37
    1,1-dichloroethane 0.07
    2-methyl-1-pentanol 0.34
    methyl formate 5.97
    2-methyl-1-butanol 0.58
    n-decane 0.02
    butyronitrile 0.39
    3,7-dimethyl-1-octanol 0.31
    1-chlorooctane 0.1
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.31
    tetrahydropyran 1.55
    tert-amyl methyl ether 0.3
    2,5,8-trioxanonane 6.44
    1-hexene 0.04
    2-isopropoxyethanol 3.88
    2,2,2-trifluoroethanol 2.45
    methyl butyrate 1.0

    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