Toxin C

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  • Identifiers

    CAS number
    3484-65-9

    Molecular formula
    C10H17N3O8

    SMILES
    C(C(C(=O)O)NCC(C(=O)O)NCC(C(=O)O)N)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.21%
    Savory 35.22%
    Sweet 24.65%
    Meaty 22.29%
    Alcoholic 17.29%
    Cooked 17.12%
    Fishy 17.04%
    Cooling 16.1%
    Milky 15.77%
    Clean 14.26%

     

    Flavor
    Odorless 71.87%
    Bitter 40.41%
    Bland 34.96%
    Mild 34.05%
    Very mild 29.03%
    Sweet-like 24.23%
    Yeast 23.49%
    Faint 22.48%
    Nitrile 19.62%
    Oriental 18.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -10.0

    pKa est.
    3.6 (weak acid)

    Molecular weight
    307.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    485°C

    Melting point expt.

    • 230 - 236 °C

    Flash point

    • 331.68 ˚C est.

  • Synonyms

    • Toxin C
    • 3484-65-9
    • Toxin C (Pyrenophora teres)
    • SCHEMBL18789475
    • CHEBI:180884
    • N-[2-(2-Amino-2-carboxyethyl)amino]-2-carboxyaspartic acid, 9CI
    • 3484-65-9

  • Applications

    Toxin C (CAS 3484-65-9) is primarily used in research and testing related to toxicity, serving as a biochemical tool to understand mechanisms of action and the responses of biological systems; it may also be used as a reference material or analytical standard in developing and calibrating measurement methods for related compounds (for example in GC/LC-MS); in certain specialized chemical syntheses, it can function as an intermediate for complex synthesis processes under stringent handling; in the fields of environmental safety and toxicant management, it may be employed to calibrate equipment or validate detoxification or treatment procedures.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.06
    methanol 0.28
    isopropanol 0.03
    water 18.27
    ethyl acetate 0.01
    n-propanol 0.04
    acetone 0.05
    n-butanol 0.02
    acetonitrile 0.02
    DMF 3.51
    toluene 0.01
    isobutanol 0.02
    1,4-dioxane 0.09
    methyl acetate 0.02
    THF 0.1
    2-butanone 0.04
    n-pentanol 0.01
    sec-butanol 0.03
    n-hexane 0.01
    ethylene glycol 1.33
    NMP 5.0
    cyclohexane 0.02
    DMSO 13.68
    n-butyl acetate 0.01
    n-octanol 0.01
    chloroform 0.01
    n-propyl acetate 0.01
    acetic acid 0.51
    dichloromethane 0.01
    cyclohexanone 0.08
    propylene glycol 0.51
    isopropyl acetate 0.01
    DMAc 3.87
    2-ethoxyethanol 0.25
    isopentanol 0.02
    n-heptane 0.02
    ethyl formate 0.04
    1,2-dichloroethane 0.01
    n-hexanol 0.02
    2-methoxyethanol 1.07
    isobutyl acetate 0.0
    tetrachloromethane 0.01
    n-pentyl acetate 0.01
    transcutol 0.25
    n-heptanol 0.02
    ethylbenzene 0.01
    MIBK 0.01
    2-propoxyethanol 0.21
    tert-butanol 0.05
    MTBE 0.02
    2-butoxyethanol 0.1
    propionic acid 0.1
    o-xylene 0.02
    formic acid 8.07
    diethyl ether 0.02
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.0
    dimethyl carbonate 0.08
    n-octane 0.01
    formamide 4.77
    cyclopentanone 0.12
    2-pentanone 0.03
    anisole 0.01
    cyclopentyl methyl ether 0.05
    gamma-butyrolactone 0.15
    1-methoxy-2-propanol 0.41
    pyridine 0.05
    3-pentanone 0.04
    furfural 0.35
    n-dodecane 0.0
    diethylene glycol 0.87
    diisopropyl ether 0.01
    tert-amyl alcohol 0.05
    acetylacetone 0.06
    n-hexadecane 0.0
    acetophenone 0.03
    methyl propionate 0.04
    isopentyl acetate 0.01
    trichloroethylene 0.01
    n-nonanol 0.01
    cyclohexanol 0.05
    benzyl alcohol 0.02
    2-ethylhexanol 0.01
    isooctanol 0.01
    dipropyl ether 0.03
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.05
    propylene carbonate 0.04
    n-methylformamide 0.91
    2-pentanol 0.02
    n-pentane 0.01
    1-propoxy-2-propanol 0.11
    1-methoxy-2-propyl acetate 0.04
    2-(2-methoxypropoxy) propanol 0.15
    mesitylene 0.01
    ε-caprolactone 0.07
    p-cymene 0.01
    epichlorohydrin 0.05
    1,1,1-trichloroethane 0.0
    2-aminoethanol 0.64
    morpholine-4-carbaldehyde 1.78
    sulfolane 1.75
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.03
    n-hexyl acetate 0.01
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 0.16
    sec-butyl acetate 0.0
    tert-butyl acetate 0.01
    decalin 0.01
    glycerin 4.42
    diglyme 0.38
    acrylic acid 0.24
    isopropyl myristate 0.0
    n-butyric acid 0.05
    acetyl acetate 0.01
    di(2-ethylhexyl) phthalate 0.01
    ethyl propionate 0.01
    nitromethane 0.43
    1,2-diethoxyethane 0.02
    benzonitrile 0.01
    trioctyl phosphate 0.01
    1-bromopropane 0.01
    gamma-valerolactone 0.49
    n-decanol 0.01
    triethyl phosphate 0.03
    4-methyl-2-pentanol 0.01
    propionitrile 0.01
    vinylene carbonate 0.05
    1,1,2-trichlorotrifluoroethane 0.65
    DMS 0.02
    cumene 0.01
    2-octanol 0.01
    2-hexanone 0.02
    octyl acetate 0.01
    limonene 0.01
    1,2-dimethoxyethane 0.32
    ethyl orthosilicate 0.03
    tributyl phosphate 0.01
    diacetone alcohol 0.12
    N,N-dimethylaniline 0.04
    acrylonitrile 0.03
    aniline 0.03
    1,3-propanediol 0.37
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.02
    2-methyl-cyclohexyl acetate 0.01
    tetrabutyl urea 0.04
    diisobutyl methanol 0.01
    2-phenylethanol 0.02
    styrene 0.01
    dioctyl adipate 0.01
    dimethyl sulfate 0.52
    ethyl butyrate 0.01
    methyl lactate 0.29
    butyl lactate 0.03
    diethyl carbonate 0.01
    propanediol butyl ether 0.14
    triethyl orthoformate 0.03
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.05
    morpholine 0.15
    tert-butylamine 0.02
    n-dodecanol 0.01
    dimethoxymethane 0.4
    ethylene carbonate 0.03
    cyrene 0.32
    2-ethoxyethyl acetate 0.02
    2-ethylhexyl acetate 0.01
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.03
    dibutyl ether 0.01
    2,6-dimethyl-4-heptanol 0.01
    DEF 0.21
    dimethyl isosorbide 0.2
    tetrachloroethylene 0.03
    eugenol 0.06
    triacetin 0.02
    span 80 0.08
    1,4-butanediol 0.12
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.01
    methyl formate 0.51
    2-methyl-1-butanol 0.02
    n-decane 0.0
    butyronitrile 0.01
    3,7-dimethyl-1-octanol 0.01
    1-chlorooctane 0.0
    1-chlorotetradecane 0.0
    n-nonane 0.01
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 0.06
    tetrahydropyran 0.03
    tert-amyl methyl ether 0.03
    2,5,8-trioxanonane 0.33
    1-hexene 0.01
    2-isopropoxyethanol 0.07
    2,2,2-trifluoroethanol 0.58
    methyl butyrate 0.02

    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