isodomoic acid D

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  • Identifiers

    CAS number
    101977-26-8

    Molecular formula
    C15H21NO6

    SMILES
    C[C@H](/C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.78%
    Savory 28.91%
    Roasted 27.19%
    Meaty 24.81%
    Milky 22.78%
    Cooked 21.79%
    Nutty 18.19%
    Buttery 16.76%
    Dairy 16.06%
    Spicy 15.91%

     

    Flavor
    Odorless 50.65%
    Bitter 46.94%
    Mild 25.57%
    Very mild 22.38%
    Bland 22.25%
    Yeast 20.71%
    Nitrile 20.02%
    Sweet-like 19.67%
    Oriental 19.27%
    Heather 18.95%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.3

    pKa est.
    5.98 (weak acid)

    Molecular weight
    311.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    463°C

    Flash point

    • 260.4 ˚C est.

  • Synonyms

    • ISODOMOIC ACID D
    • (Z,Z)-Isodomoic acid
    • 101977-26-8
    • (2S,3S,4S)-4-((2Z,4Z)-6-carboxyhepta-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
    • (2S,3S,4S)-4-((2Z,4Z,6R)-6-carboxyhepta-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
    • (2S,3S,4S)-4-[(2Z,4Z)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
    • (2S,3S,4S)-4-[(2Z,4Z,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
    • RefChem:149292
    • CHEMBL5590005
    • ISODOMOICACIDD
    • NS00070874
    • 101977-26-8

  • Applications

    isodomoic acid D (CAS 101977-26-8) is primarily used in scientific research as a tool compound to study kainate-type glutamate receptors, supporting neuropharmacology investigations, receptor binding assays, and pharmacodynamic profiling. It is also employed in analytical toxicology and seafood safety as a reference toxin to develop and validate detection methods (e.g., LC-MS/MS) for marine toxins. In academic settings, it facilitates structure-activity relationship studies of domoic acid-like molecules and the general mechanisms of marine neurotoxins. These applications are subject to local regulations and formulation limits, given the toxic nature of the compound.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.29
    methanol 33.64
    isopropanol 1.63
    water 13.05
    ethyl acetate 2.55
    n-propanol 2.64
    acetone 1.87
    n-butanol 2.36
    acetonitrile 1.07
    DMF 119.54
    toluene 0.6
    isobutanol 1.7
    1,4-dioxane 5.02
    methyl acetate 1.75
    THF 12.06
    2-butanone 2.14
    n-pentanol 1.85
    sec-butanol 1.78
    n-hexane 0.2
    ethylene glycol 28.74
    NMP 181.65
    cyclohexane 0.15
    DMSO 142.25
    n-butyl acetate 1.03
    n-octanol 1.07
    chloroform 0.68
    n-propyl acetate 1.25
    acetic acid 29.05
    dichloromethane 0.96
    cyclohexanone 6.82
    propylene glycol 24.09
    isopropyl acetate 1.75
    DMAc 155.3
    2-ethoxyethanol 30.82
    isopentanol 2.27
    n-heptane 0.17
    ethyl formate 2.6
    1,2-dichloroethane 0.9
    n-hexanol 1.77
    2-methoxyethanol 78.94
    isobutyl acetate 0.58
    tetrachloromethane 0.24
    n-pentyl acetate 1.24
    transcutol 39.86
    n-heptanol 1.83
    ethylbenzene 0.47
    MIBK 2.35
    2-propoxyethanol 24.3
    tert-butanol 2.38
    MTBE 0.79
    2-butoxyethanol 11.12
    propionic acid 8.03
    o-xylene 0.84
    formic acid 176.75
    diethyl ether 1.27
    m-xylene 0.78
    p-xylene 0.59
    chlorobenzene 0.34
    dimethyl carbonate 9.47
    n-octane 0.09
    formamide 157.57
    cyclopentanone 12.59
    2-pentanone 2.97
    anisole 1.74
    cyclopentyl methyl ether 5.21
    gamma-butyrolactone 23.92
    1-methoxy-2-propanol 46.67
    pyridine 3.6
    3-pentanone 2.89
    furfural 23.29
    n-dodecane 0.05
    diethylene glycol 49.56
    diisopropyl ether 0.48
    tert-amyl alcohol 2.62
    acetylacetone 6.8
    n-hexadecane 0.06
    acetophenone 3.28
    methyl propionate 6.76
    isopentyl acetate 1.2
    trichloroethylene 1.92
    n-nonanol 1.18
    cyclohexanol 3.07
    benzyl alcohol 3.39
    2-ethylhexanol 0.93
    isooctanol 1.43
    dipropyl ether 1.41
    1,2-dichlorobenzene 0.58
    ethyl lactate 5.91
    propylene carbonate 7.3
    n-methylformamide 45.21
    2-pentanol 1.66
    n-pentane 0.13
    1-propoxy-2-propanol 10.0
    1-methoxy-2-propyl acetate 5.82
    2-(2-methoxypropoxy) propanol 11.9
    mesitylene 0.53
    ε-caprolactone 9.27
    p-cymene 0.38
    epichlorohydrin 12.33
    1,1,1-trichloroethane 0.34
    2-aminoethanol 33.41
    morpholine-4-carbaldehyde 93.63
    sulfolane 72.48
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 3.51
    n-hexyl acetate 1.6
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 16.06
    sec-butyl acetate 0.93
    tert-butyl acetate 2.36
    decalin 0.11
    glycerin 107.45
    diglyme 25.31
    acrylic acid 14.77
    isopropyl myristate 0.54
    n-butyric acid 7.39
    acetyl acetate 1.99
    di(2-ethylhexyl) phthalate 1.7
    ethyl propionate 2.16
    nitromethane 32.14
    1,2-diethoxyethane 2.47
    benzonitrile 1.19
    trioctyl phosphate 1.13
    1-bromopropane 0.33
    gamma-valerolactone 44.74
    n-decanol 0.85
    triethyl phosphate 1.92
    4-methyl-2-pentanol 1.39
    propionitrile 0.94
    vinylene carbonate 6.86
    1,1,2-trichlorotrifluoroethane 34.65
    DMS 3.13
    cumene 0.4
    2-octanol 0.95
    2-hexanone 1.38
    octyl acetate 0.88
    limonene 0.51
    1,2-dimethoxyethane 17.68
    ethyl orthosilicate 1.76
    tributyl phosphate 1.17
    diacetone alcohol 11.78
    N,N-dimethylaniline 2.5
    acrylonitrile 2.33
    aniline 2.18
    1,3-propanediol 22.19
    bromobenzene 0.25
    dibromomethane 0.43
    1,1,2,2-tetrachloroethane 1.95
    2-methyl-cyclohexyl acetate 1.67
    tetrabutyl urea 2.51
    diisobutyl methanol 0.76
    2-phenylethanol 2.49
    styrene 0.43
    dioctyl adipate 1.25
    dimethyl sulfate 28.92
    ethyl butyrate 1.37
    methyl lactate 25.35
    butyl lactate 4.23
    diethyl carbonate 0.97
    propanediol butyl ether 13.1
    triethyl orthoformate 1.77
    p-tert-butyltoluene 0.38
    methyl 4-tert-butylbenzoate 6.34
    morpholine 11.47
    tert-butylamine 0.79
    n-dodecanol 0.58
    dimethoxymethane 37.06
    ethylene carbonate 4.57
    cyrene 25.92
    2-ethoxyethyl acetate 3.21
    2-ethylhexyl acetate 0.88
    1,2,4-trichlorobenzene 0.99
    4-methylpyridine 2.81
    dibutyl ether 0.66
    2,6-dimethyl-4-heptanol 0.76
    DEF 15.76
    dimethyl isosorbide 20.35
    tetrachloroethylene 1.79
    eugenol 8.12
    triacetin 4.34
    span 80 8.65
    1,4-butanediol 10.34
    1,1-dichloroethane 0.3
    2-methyl-1-pentanol 1.85
    methyl formate 22.98
    2-methyl-1-butanol 2.26
    n-decane 0.1
    butyronitrile 0.89
    3,7-dimethyl-1-octanol 0.87
    1-chlorooctane 0.28
    1-chlorotetradecane 0.12
    n-nonane 0.09
    undecane 0.07
    tert-butylcyclohexane 0.08
    cyclooctane 0.11
    cyclopentanol 3.79
    tetrahydropyran 1.93
    tert-amyl methyl ether 1.6
    2,5,8-trioxanonane 20.33
    1-hexene 0.47
    2-isopropoxyethanol 10.92
    2,2,2-trifluoroethanol 18.02
    methyl butyrate 2.68

    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