Nepetoidin B

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  • Identifiers

    CAS number
    55486-06-1

    Molecular formula
    C17H14O6

    SMILES
    C1=CC(=C(C=C1/C=C/C(=O)O/C=C\C2=CC(=C(C=C2)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 62.5%
    Phenolic 36.96%
    Spicy 33.43%
    Burnt 30.24%
    Balsamic 29.15%
    Vanilla 25.06%
    Savory 23.55%
    Smoky 21.34%
    Meaty 18.22%
    Bitter 17.7%

     

    Flavor
    Bitter 75.66%
    Odorless 42.63%
    Mild 27.22%
    Bland 24.79%
    Very mild 21.35%
    Sweet-like 21.33%
    Nitrile 21.08%
    Lovage 20.22%
    Ethyl benzoate 20.12%
    Orange flower 19.92%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    10.77 (weak base)

    Molecular weight
    314.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    585°C

    Flash point

    • 251.81 ˚C est.

  • Synonyms

    • Nepetoidin B
    • 55486-06-1
    • [(Z)-2-(3,4-dihydroxyphenyl)ethenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
    • ((Z)-2-(3,4-dihydroxyphenyl)ethenyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
    • RefChem:165458
    • NepetoidinB
    • orb1682022
    • CHEMBL2335274
    • SCHEMBL31491266
    • HY-N8263
    • AKOS040762113
    • DA-76102
    • FN137333
    • CS-0142070
    • (E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid (Z)-2-(3,4-dihydroxy-phenyl)-vinyl ester
    • 3-(3,4-dihydroxyphenyl)-2-propenoic acid (z,e)-2-(3,4-dihydroxy-phenyl) ethenyl ester
    • 55486-06-1

  • Applications

    Nepetoidin B (55486-06-1) is a plant-derived aromatic compound that may serve as a chemical intermediate in organic synthesis. In perfumery, it may act as an odorant component or a fixative in fragrance formulations. In cosmetics and personal care, it is sometimes evaluated as a fragrance/aroma ingredient. In flavor applications, it may be considered as a flavor precursor or aroma contributor under regulatory controls. In materials science, it could be explored for antioxidant or stabilizing roles in polymers and coatings. As a natural-product-derived compound, it serves as a starting point for natural-product derivatization in research contexts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 81.9
    methanol 80.71
    isopropanol 72.86
    water 0.17
    ethyl acetate 32.85
    n-propanol 93.44
    acetone 123.45
    n-butanol 39.92
    acetonitrile 21.24
    DMF 65.1
    toluene 2.59
    isobutanol 22.04
    1,4-dioxane 116.3
    methyl acetate 49.82
    THF 819.43
    2-butanone 117.7
    n-pentanol 23.8
    sec-butanol 73.8
    n-hexane 0.2
    ethylene glycol 25.46
    NMP 16.31
    cyclohexane 0.23
    DMSO 504.93
    n-butyl acetate 4.18
    n-octanol 6.72
    chloroform 0.76
    n-propyl acetate 7.36
    acetic acid 40.68
    dichloromethane 0.94
    cyclohexanone 25.85
    propylene glycol 49.11
    isopropyl acetate 16.87
    DMAc 143.12
    2-ethoxyethanol 143.73
    isopentanol 18.2
    n-heptane 0.59
    ethyl formate 13.25
    1,2-dichloroethane 2.86
    n-hexanol 9.11
    2-methoxyethanol 287.46
    isobutyl acetate 1.74
    tetrachloromethane 0.19
    n-pentyl acetate 5.89
    transcutol 94.58
    n-heptanol 7.41
    ethylbenzene 1.4
    MIBK 15.92
    2-propoxyethanol 57.39
    tert-butanol 73.03
    MTBE 42.98
    2-butoxyethanol 24.47
    propionic acid 29.98
    o-xylene 1.94
    formic acid 30.71
    diethyl ether 46.72
    m-xylene 1.46
    p-xylene 1.15
    chlorobenzene 0.52
    dimethyl carbonate 15.73
    n-octane 0.42
    formamide 127.42
    cyclopentanone 74.21
    2-pentanone 52.04
    anisole 10.29
    cyclopentyl methyl ether 34.56
    gamma-butyrolactone 68.65
    1-methoxy-2-propanol 156.26
    pyridine 32.02
    3-pentanone 26.37
    furfural 18.22
    n-dodecane 0.42
    diethylene glycol 47.46
    diisopropyl ether 5.12
    tert-amyl alcohol 61.63
    acetylacetone 51.7
    n-hexadecane 0.46
    acetophenone 6.3
    methyl propionate 36.37
    isopentyl acetate 3.96
    trichloroethylene 4.2
    n-nonanol 7.69
    cyclohexanol 16.93
    benzyl alcohol 10.17
    2-ethylhexanol 3.85
    isooctanol 5.29
    dipropyl ether 14.95
    1,2-dichlorobenzene 0.46
    ethyl lactate 7.44
    propylene carbonate 7.25
    n-methylformamide 58.5
    2-pentanol 26.09
    n-pentane 0.31
    1-propoxy-2-propanol 33.55
    1-methoxy-2-propyl acetate 13.8
    2-(2-methoxypropoxy) propanol 24.97
    mesitylene 0.94
    ε-caprolactone 20.5
    p-cymene 1.05
    epichlorohydrin 106.25
    1,1,1-trichloroethane 1.08
    2-aminoethanol 67.94
    morpholine-4-carbaldehyde 43.6
    sulfolane 57.15
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 118.86
    n-hexyl acetate 7.84
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 37.41
    sec-butyl acetate 4.82
    tert-butyl acetate 21.14
    decalin 0.18
    glycerin 59.85
    diglyme 67.23
    acrylic acid 19.39
    isopropyl myristate 4.9
    n-butyric acid 22.13
    acetyl acetate 8.24
    di(2-ethylhexyl) phthalate 3.07
    ethyl propionate 9.89
    nitromethane 105.74
    1,2-diethoxyethane 31.31
    benzonitrile 2.43
    trioctyl phosphate 2.87
    1-bromopropane 1.95
    gamma-valerolactone 81.03
    n-decanol 6.09
    triethyl phosphate 3.04
    4-methyl-2-pentanol 7.42
    propionitrile 15.79
    vinylene carbonate 4.54
    1,1,2-trichlorotrifluoroethane 26.3
    DMS 6.05
    cumene 0.79
    2-octanol 5.2
    2-hexanone 14.3
    octyl acetate 6.39
    limonene 1.6
    1,2-dimethoxyethane 129.98
    ethyl orthosilicate 3.69
    tributyl phosphate 2.97
    diacetone alcohol 49.15
    N,N-dimethylaniline 5.33
    acrylonitrile 17.13
    aniline 9.19
    1,3-propanediol 93.01
    bromobenzene 0.33
    dibromomethane 0.54
    1,1,2,2-tetrachloroethane 4.74
    2-methyl-cyclohexyl acetate 3.34
    tetrabutyl urea 5.96
    diisobutyl methanol 3.9
    2-phenylethanol 5.9
    styrene 1.42
    dioctyl adipate 7.09
    dimethyl sulfate 20.05
    ethyl butyrate 5.18
    methyl lactate 22.95
    butyl lactate 6.3
    diethyl carbonate 3.01
    propanediol butyl ether 16.96
    triethyl orthoformate 5.77
    p-tert-butyltoluene 1.28
    methyl 4-tert-butylbenzoate 10.12
    morpholine 188.63
    tert-butylamine 16.89
    n-dodecanol 4.72
    dimethoxymethane 156.86
    ethylene carbonate 4.68
    cyrene 16.09
    2-ethoxyethyl acetate 13.7
    2-ethylhexyl acetate 2.26
    1,2,4-trichlorobenzene 0.92
    4-methylpyridine 10.75
    dibutyl ether 9.85
    2,6-dimethyl-4-heptanol 3.9
    DEF 29.47
    dimethyl isosorbide 28.58
    tetrachloroethylene 2.31
    eugenol 9.78
    triacetin 8.95
    span 80 13.73
    1,4-butanediol 24.5
    1,1-dichloroethane 1.66
    2-methyl-1-pentanol 11.74
    methyl formate 36.68
    2-methyl-1-butanol 20.46
    n-decane 0.72
    butyronitrile 11.16
    3,7-dimethyl-1-octanol 5.25
    1-chlorooctane 2.11
    1-chlorotetradecane 1.04
    n-nonane 0.56
    undecane 0.53
    tert-butylcyclohexane 0.17
    cyclooctane 0.16
    cyclopentanol 35.91
    tetrahydropyran 88.48
    tert-amyl methyl ether 29.56
    2,5,8-trioxanonane 51.97
    1-hexene 1.37
    2-isopropoxyethanol 54.56
    2,2,2-trifluoroethanol 9.7
    methyl butyrate 10.23

    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