Brevetoxin B2

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  • Identifiers

    CAS number
    173691-95-7

    Molecular formula
    C53H79NO17S

    SMILES
    C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C\[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@H](O2)CC(CO)CS(=O)C[C@@H](C(=O)O)N)O)C)C)(O[C@@]6(CC5)C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 50.42%
    Roasted 30.37%
    Meaty 28.86%
    Savory 25.16%
    Nutty 21.36%
    Popcorn 19.83%
    Cooked 19.26%
    Milky 16.3%
    Cooling 15.67%
    Sweet 15.41%

     

    Flavor
    Bitter 60.56%
    Fatty 30.64%
    Roasted 23.53%
    Sweet-like 22.08%
    Cedarleaf 21.69%
    Metallic 21.45%
    Alkaline 20.67%
    Cauliflower 20.62%
    Bouillon 20.56%
    Shrimp 20.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.3

    pKa est.
    3.94 (weak acid)

    Molecular weight
    1034.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1414°C

    Flash point

    • 237.88 ˚C est.

  • Synonyms

    • Brevetoxin B2
    • 173691-95-7
    • RefChem:121339
    • DTXSID201021746
    • 173691-95-7

  • Applications

    Brevetoxin B2 (CAS 173691-95-7) is a lipophilic marine polyether neurotoxin produced by certain dinoflagellates. In practice, its applications are concentrated in research, analytical method development, and regulatory/toxicity assessment: it is used as a tool compound to study neurotoxic mechanisms and voltage-gated sodium channel modulation; it serves as a reference material and calibrant for analytical toxicology methods (e.g., LC-MS/MS and immunoassays) used to detect brevetoxins; it supports environmental monitoring and seafood safety programs by enabling accurate quantification of brevetoxins during red tide events; it is employed in toxicology and risk-assessment studies to understand exposure pathways and effects; and it can be used in the development of biosensors and assay formats for brevetoxin detection. Use is subject to safety controls and local regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 56.21
    methanol 219.68
    isopropanol 13.44
    water 1.81
    ethyl acetate 13.78
    n-propanol 26.39
    acetone 46.15
    n-butanol 13.03
    acetonitrile 16.88
    DMF 224.7
    toluene 1.19
    isobutanol 8.84
    1,4-dioxane 41.87
    methyl acetate 22.09
    THF 90.55
    2-butanone 23.49
    n-pentanol 7.91
    sec-butanol 7.08
    n-hexane 0.09
    ethylene glycol 48.81
    NMP 180.69
    cyclohexane 0.14
    DMSO 336.45
    n-butyl acetate 5.44
    n-octanol 2.95
    chloroform 28.2
    n-propyl acetate 8.13
    acetic acid 273.62
    dichloromethane 33.71
    cyclohexanone 27.1
    propylene glycol 34.91
    isopropyl acetate 5.66
    DMAc 165.89
    2-ethoxyethanol 74.05
    isopentanol 5.13
    n-heptane 0.11
    ethyl formate 36.31
    1,2-dichloroethane 15.38
    n-hexanol 4.06
    2-methoxyethanol 175.03
    isobutyl acetate 3.21
    tetrachloromethane 2.86
    n-pentyl acetate 7.16
    transcutol 48.16
    n-heptanol 4.15
    ethylbenzene 0.53
    MIBK 4.68
    2-propoxyethanol 47.19
    tert-butanol 5.57
    MTBE 2.22
    2-butoxyethanol 31.1
    propionic acid 39.48
    o-xylene 0.71
    formic acid 303.75
    diethyl ether 5.93
    m-xylene 0.59
    p-xylene 0.66
    chlorobenzene 2.82
    dimethyl carbonate 26.91
    n-octane 0.06
    formamide 253.12
    cyclopentanone 69.12
    2-pentanone 13.89
    anisole 3.6
    cyclopentyl methyl ether 8.27
    gamma-butyrolactone 107.17
    1-methoxy-2-propanol 61.97
    pyridine 28.79
    3-pentanone 8.91
    furfural 98.07
    n-dodecane 0.05
    diethylene glycol 64.02
    diisopropyl ether 0.62
    tert-amyl alcohol 3.83
    acetylacetone 25.4
    n-hexadecane 0.05
    acetophenone 6.9
    methyl propionate 20.61
    isopentyl acetate 3.74
    trichloroethylene 36.32
    n-nonanol 3.0
    cyclohexanol 4.48
    benzyl alcohol 8.61
    2-ethylhexanol 1.47
    isooctanol 2.37
    dipropyl ether 2.59
    1,2-dichlorobenzene 2.99
    ethyl lactate 12.79
    propylene carbonate 34.99
    n-methylformamide 177.13
    2-pentanol 3.27
    n-pentane 0.14
    1-propoxy-2-propanol 17.55
    1-methoxy-2-propyl acetate 12.91
    2-(2-methoxypropoxy) propanol 15.49
    mesitylene 0.31
    ε-caprolactone 32.85
    p-cymene 0.46
    epichlorohydrin 90.54
    1,1,1-trichloroethane 5.44
    2-aminoethanol 66.63
    morpholine-4-carbaldehyde 163.92
    sulfolane 153.72
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 16.4
    n-hexyl acetate 6.75
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 23.94
    sec-butyl acetate 3.05
    tert-butyl acetate 4.0
    decalin 0.07
    glycerin 84.47
    diglyme 52.62
    acrylic acid 65.71
    isopropyl myristate 1.38
    n-butyric acid 36.07
    acetyl acetate 13.97
    di(2-ethylhexyl) phthalate 4.26
    ethyl propionate 6.73
    nitromethane 256.3
    1,2-diethoxyethane 7.74
    benzonitrile 6.23
    trioctyl phosphate 2.7
    1-bromopropane 3.55
    gamma-valerolactone 182.56
    n-decanol 1.68
    triethyl phosphate 3.25
    4-methyl-2-pentanol 1.28
    propionitrile 9.25
    vinylene carbonate 48.49
    1,1,2-trichlorotrifluoroethane 117.6
    DMS 8.58
    cumene 0.37
    2-octanol 1.64
    2-hexanone 7.09
    octyl acetate 3.01
    limonene 0.65
    1,2-dimethoxyethane 59.96
    ethyl orthosilicate 2.63
    tributyl phosphate 2.56
    diacetone alcohol 11.97
    N,N-dimethylaniline 2.6
    acrylonitrile 21.25
    aniline 5.24
    1,3-propanediol 67.15
    bromobenzene 1.86
    dibromomethane 11.95
    1,1,2,2-tetrachloroethane 23.24
    2-methyl-cyclohexyl acetate 3.77
    tetrabutyl urea 4.33
    diisobutyl methanol 0.57
    2-phenylethanol 6.23
    styrene 0.7
    dioctyl adipate 4.42
    dimethyl sulfate 53.67
    ethyl butyrate 4.63
    methyl lactate 37.16
    butyl lactate 11.15
    diethyl carbonate 3.77
    propanediol butyl ether 24.67
    triethyl orthoformate 4.24
    p-tert-butyltoluene 0.38
    methyl 4-tert-butylbenzoate 9.62
    morpholine 60.06
    tert-butylamine 1.31
    n-dodecanol 0.96
    dimethoxymethane 93.21
    ethylene carbonate 30.39
    cyrene 33.48
    2-ethoxyethyl acetate 19.69
    2-ethylhexyl acetate 2.56
    1,2,4-trichlorobenzene 4.95
    4-methylpyridine 12.69
    dibutyl ether 1.37
    2,6-dimethyl-4-heptanol 0.57
    DEF 26.0
    dimethyl isosorbide 25.65
    tetrachloroethylene 17.54
    eugenol 12.71
    triacetin 14.4
    span 80 13.98
    1,4-butanediol 24.39
    1,1-dichloroethane 7.43
    2-methyl-1-pentanol 3.56
    methyl formate 134.59
    2-methyl-1-butanol 5.73
    n-decane 0.11
    butyronitrile 7.1
    3,7-dimethyl-1-octanol 1.43
    1-chlorooctane 0.69
    1-chlorotetradecane 0.21
    n-nonane 0.08
    undecane 0.07
    tert-butylcyclohexane 0.05
    cyclooctane 0.06
    cyclopentanol 11.62
    tetrahydropyran 13.06
    tert-amyl methyl ether 2.04
    2,5,8-trioxanonane 28.79
    1-hexene 0.48
    2-isopropoxyethanol 23.26
    2,2,2-trifluoroethanol 94.35
    methyl butyrate 10.81

    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