Aflatoxin B1

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  • Identifiers

    CAS number
    1162-65-8

    Molecular formula
    C17H12O6

    SMILES
    COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Sweet 37.09%
    Spicy 36.01%
    Coumarinic 35.34%
    Coconut 33.04%
    Odorless 31.88%
    Nutty 26.89%
    Lactonic 26.07%
    Vanilla 25.4%
    Green 24.28%
    Celery 23.67%

     

    Flavor
    Bitter 96.47%
    Bland 19.74%
    Cedarleaf 18.07%
    Lovage 17.67%
    Sweet-like 17.56%
    Parsley 17.21%
    Ripe apricot 16.54%
    Nitrile 16.34%
    Red fruit 16.28%
    Cereal 16.12%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    5.4 (weak acid)

    Molecular weight
    312.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    743°C

    Melting point expt.

    • 514 to 516 °F (NTP, 1992)
    • 268 °C

    Flash point

    • 230.16 ˚C est.

    Solubility expt.

    • less than 1 mg/mL at 72 °F (NTP, 1992)

  • Synonyms

    • AFLATOXIN B1
    • 1162-65-8
    • AFB1
    • AFBI
    • NSC 529592
    • NSC-529592
    • HSDB 3453
    • CCRIS 12
    • BRN 1269174
    • 9N2N2Y55MH
    • DTXSID9020035
    • NSC529592
    • (3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
    • 2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione
    • CHEBI:2504
    • (6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
    • Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-
    • Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR,9aS)-
    • Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6aalpha,9aalpha-tetrahydro-4-methoxy-
    • Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR-cis)-
    • (6AR-CIS)-2,3,6A,9A-TETRAHYDRO-4-METHOXYCYCLOPENTA(C)FURO(3',2':4,5)FURO(2,3-H)(1)BENZOPYRAN-1,11-DIONE
    • Aflatoxin B(1)
    • HSDB3453
    • (3S,7R)-11-methoxy-6,8,19-trioxapentacyclo(10.7.0.02,9.03,7.013,17)nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
    • (6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta(c)furo(3',2':4,5)furo(2,3-h)chromene-1,11-dione
    • RefChem:5519
    • AFLATOXIN B-1
    • DTXCID10820519
    • 214-603-3
    • 11-methoxy-6,8,19-trioxapentacyclo(10.7.0.02,9.03,7.013,17)nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
    • (-)-Aflatoxin B1
    • MFCD00869647
    • 1H,11H-Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione,2,3,6a,9a-tetrahydro-4-methoxy-, (6aR,9aS)-
    • 10279-73-9
    • Aflatoxin B1 2 microg/mL in Acetonitrile
    • EINECS 214-603-3
    • UNII-9N2N2Y55MH
    • Aflatoxin B1 from Aspergillus flavus, from Aspergillus flavus
    • 5-carboxylate
    • 03 - Mycotoxins
    • 779 - Aflatoxin
    • Aflatoxin B1 (Standard)
    • (+/-)-Aflatoxin B1
    • AFLATOXIN B1 [MI]
    • AFLATOXIN B1 [HSDB]
    • BIDD:ER0313
    • SCHEMBL126480
    • 5 - Mycotoxins in animal feed
    • CHEMBL1697694
    • SCHEMBL29370340
    • HY-N6615R
    • AFB 1
    • Aflatoxin B1, reference material
    • DTXSID00873175
    • MSK7205
    • BDBM120261
    • GLXC-20590
    • 804 - Mycotoxins in dried fruits
    • EX-A5480
    • HY-N6615
    • 794 - Aflatoxin analysis of spices
    • MSK7205-100A
    • Aflatoxin B1, From Aspergillus Flavus
    • AKOS030241596
    • Compound feed - Aflatoxin B1 (blank)
    • FA17232
    • NCGC00247669-01
    • NCGC00247669-04
    • 2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(2',3':4,5)furo(2,3-h)chromene-1,11-dione
    • DA-70626
    • Aflatoxin B1 3.79microg/g in Acetonitrile
    • CS-0034371
    • Discontinued See D444270 (the trihydrate)
    • NS00000079
    • ST50405315
    • Defatted peanut meal (blank) - Aflatoxin B1
    • 162A658
    • Aflatoxin B1 Solution in Acetonitrile, 100ug/mL
    • Defatted peanut meal (high level) - Aflatoxin B1
    • Q4689278
    • WLN: T F5 C6 B655 DOV GV OO QO RUT&&TTJ LO1
    • Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylsulfonyl)pyrimidine-
    • Aflatoxin B1, B2, G1, G2 and Ochratoxin A Mixture 1 microg/mL in Acetonitrile
    • (6aR,9aS)-2,3,6a,9a-Tetrahydro-4-methoxy-1H,11H-cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
    • (6aR,9aS)-4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
    • (6aR,9aS)-4-methoxy-2,3-dihydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11(6aH,9aH)-dione
    • (9aS,6aR)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[2,1-c]furano[3',2'-5,4]fura no[2,3-h]chromene-1,11-dione
    • 1H,11H-CYCLOPENTA(C)FURO(3',2':4,5)FURO(2,3-H)(1)BENZOPYRAN-1,11-DIONE, 2,3,6A,9A-TETRAHYDRO-4-METHOXY-, (6AR,9AS)-
    • Cyclopenta[c]furo[3',5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-
    • Cyclopenta[c]furo[3',5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR-cis)-
    • Cyclopenta[c]furo[3',5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a.alpha.,9a.alpha.-tetrahydro-4-methoxy-
    • rel-(6aR,9aS)-4-Methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione
    • 1162-65-8

  • Applications

    Aflatoxin B1 (CAS 1162-65-8) is a hazardous mycotoxin whose real-world applications are mainly limited to detection, monitoring, and research workflows in food safety and related fields. It is widely used as a reference standard and calibrant for analytical methods (HPLC/fluorescence detection, LC-MS) in food-testing laboratories, supporting method development, quality control, and proficiency testing for aflatoxins in cereals, nuts, and other commodities. It also underpins research into detection technologies (immunoassays, biosensors) and toxicology studies to understand risk and mechanism of action. Its use is primarily for safety assessment in agricultural and processing streams and regulatory compliance, and it is not employed as an ingredient or additive; usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.65
    methanol 1.01
    isopropanol 0.59
    water 0.01
    ethyl acetate 11.66
    n-propanol 0.69
    acetone 15.99
    n-butanol 0.89
    acetonitrile 10.88
    DMF 28.75
    toluene 4.41
    isobutanol 0.84
    1,4-dioxane 17.43
    methyl acetate 14.9
    THF 22.04
    2-butanone 13.7
    n-pentanol 0.97
    sec-butanol 0.65
    n-hexane 0.04
    ethylene glycol 1.3
    NMP 68.25
    cyclohexane 0.17
    DMSO 46.65
    n-butyl acetate 9.92
    n-octanol 1.43
    chloroform 23.78
    n-propyl acetate 10.08
    acetic acid 11.96
    dichloromethane 27.19
    cyclohexanone 33.77
    propylene glycol 0.77
    isopropyl acetate 8.48
    DMAc 60.48
    2-ethoxyethanol 6.64
    isopentanol 1.52
    n-heptane 0.07
    ethyl formate 8.82
    1,2-dichloroethane 16.84
    n-hexanol 1.44
    2-methoxyethanol 10.19
    isobutyl acetate 8.23
    tetrachloromethane 1.81
    n-pentyl acetate 7.99
    transcutol 23.19
    n-heptanol 1.55
    ethylbenzene 2.22
    MIBK 7.54
    2-propoxyethanol 12.65
    tert-butanol 1.18
    MTBE 1.25
    2-butoxyethanol 8.72
    propionic acid 6.32
    o-xylene 3.1
    formic acid 6.18
    diethyl ether 1.48
    m-xylene 3.01
    p-xylene 4.27
    chlorobenzene 10.03
    dimethyl carbonate 16.14
    n-octane 0.04
    formamide 12.82
    cyclopentanone 38.95
    2-pentanone 9.55
    anisole 7.18
    cyclopentyl methyl ether 6.92
    gamma-butyrolactone 47.23
    1-methoxy-2-propanol 6.97
    pyridine 25.26
    3-pentanone 9.75
    furfural 50.51
    n-dodecane 0.1
    diethylene glycol 14.91
    diisopropyl ether 0.71
    tert-amyl alcohol 1.25
    acetylacetone 26.44
    n-hexadecane 0.14
    acetophenone 16.32
    methyl propionate 12.57
    isopentyl acetate 10.92
    trichloroethylene 48.09
    n-nonanol 1.84
    cyclohexanol 2.76
    benzyl alcohol 8.88
    2-ethylhexanol 2.2
    isooctanol 1.84
    dipropyl ether 2.12
    1,2-dichlorobenzene 11.04
    ethyl lactate 9.04
    propylene carbonate 25.72
    n-methylformamide 11.86
    2-pentanol 0.65
    n-pentane 0.03
    1-propoxy-2-propanol 8.54
    1-methoxy-2-propyl acetate 17.71
    2-(2-methoxypropoxy) propanol 15.47
    mesitylene 1.8
    ε-caprolactone 27.17
    p-cymene 2.64
    epichlorohydrin 43.6
    1,1,1-trichloroethane 10.88
    2-aminoethanol 1.27
    morpholine-4-carbaldehyde 53.14
    sulfolane 66.97
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 10.13
    n-hexyl acetate 8.52
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 13.27
    sec-butyl acetate 7.26
    tert-butyl acetate 8.76
    decalin 0.21
    glycerin 4.68
    diglyme 29.33
    acrylic acid 11.5
    isopropyl myristate 5.04
    n-butyric acid 7.32
    acetyl acetate 15.64
    di(2-ethylhexyl) phthalate 9.21
    ethyl propionate 10.03
    nitromethane 43.29
    1,2-diethoxyethane 7.66
    benzonitrile 16.98
    trioctyl phosphate 5.43
    1-bromopropane 3.03
    gamma-valerolactone 58.48
    n-decanol 1.53
    triethyl phosphate 9.11
    4-methyl-2-pentanol 0.98
    propionitrile 6.89
    vinylene carbonate 30.11
    1,1,2-trichlorotrifluoroethane 43.26
    DMS 19.02
    cumene 1.71
    2-octanol 1.05
    2-hexanone 9.37
    octyl acetate 6.24
    limonene 2.87
    1,2-dimethoxyethane 17.75
    ethyl orthosilicate 7.12
    tributyl phosphate 7.03
    diacetone alcohol 12.3
    N,N-dimethylaniline 5.49
    acrylonitrile 16.58
    aniline 7.9
    1,3-propanediol 2.76
    bromobenzene 9.78
    dibromomethane 11.32
    1,1,2,2-tetrachloroethane 30.01
    2-methyl-cyclohexyl acetate 11.84
    tetrabutyl urea 10.88
    diisobutyl methanol 1.65
    2-phenylethanol 10.16
    styrene 3.02
    dioctyl adipate 10.0
    dimethyl sulfate 33.28
    ethyl butyrate 9.2
    methyl lactate 12.26
    butyl lactate 8.71
    diethyl carbonate 8.64
    propanediol butyl ether 6.19
    triethyl orthoformate 7.98
    p-tert-butyltoluene 2.08
    methyl 4-tert-butylbenzoate 14.9
    morpholine 13.39
    tert-butylamine 0.47
    n-dodecanol 1.29
    dimethoxymethane 15.54
    ethylene carbonate 22.82
    cyrene 25.27
    2-ethoxyethyl acetate 15.27
    2-ethylhexyl acetate 9.33
    1,2,4-trichlorobenzene 17.34
    4-methylpyridine 21.4
    dibutyl ether 2.21
    2,6-dimethyl-4-heptanol 1.65
    DEF 15.86
    dimethyl isosorbide 29.9
    tetrachloroethylene 18.22
    eugenol 16.24
    triacetin 17.82
    span 80 10.08
    1,4-butanediol 1.47
    1,1-dichloroethane 8.91
    2-methyl-1-pentanol 1.75
    methyl formate 15.02
    2-methyl-1-butanol 1.23
    n-decane 0.13
    butyronitrile 4.87
    3,7-dimethyl-1-octanol 2.31
    1-chlorooctane 1.02
    1-chlorotetradecane 0.69
    n-nonane 0.08
    undecane 0.12
    tert-butylcyclohexane 0.13
    cyclooctane 0.07
    cyclopentanol 3.14
    tetrahydropyran 6.47
    tert-amyl methyl ether 1.65
    2,5,8-trioxanonane 24.41
    1-hexene 0.3
    2-isopropoxyethanol 5.94
    2,2,2-trifluoroethanol 10.72
    methyl butyrate 12.46

    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