7,12-Dimethylbenz[a]anthracene

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  • Identifiers

    CAS number
    57-97-6

    Molecular formula
    C20H16

    SMILES
    CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Floral 59.7%
    Animal 40.96%
    Fruity 34.75%
    Phenolic 27.46%
    Neroli 26.99%
    Sweet 26.87%
    Orange 26.71%
    Musk 26.43%
    Rose 26.41%
    Leathery 25.58%

     

    Flavor
    Bitter 46.5%
    Animal 26.05%
    Fecal 22.16%
    Very strong 22.09%
    Indole 21.76%
    Tar 19.7%
    Flat 19.58%
    Moth ball 19.47%
    Tarry 19.33%
    Naphthelene 19.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    7.58 (neutral)

    Molecular weight
    256.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    611°C

    Melting point expt.

    • 252 to 253 °F (NTP, 1992)
    • 123 °C

    Flash point

    • 203.25 ˚C est.
    • 187 °F (NTP, 1992)
    • 86 °C

    Solubility expt.

    • less than 1 mg/mL at 64 °F (NTP, 1992)
    • In water, 0.061 mg/L water at 25 °C
    • In water, 0.039 mg/L water (average of 6 measured values from literature at 24-27 °C)
    • Slightly soluble in alcohol; soluble in carbon disulfide, toluene
    • May be solubilized in water by purines such as caffeine, tetramethyluric acid; nucleosides, adenosine, & guanosine also show a solvent action
    • Freely soluble in benzene; moderately soluble in acetone; slightly soluble in alcohol

  • Synonyms

    • 7,12-Dimethylbenz[a]anthracene
    • 57-97-6
    • DMBA
    • 7,12-Dimethylbenzanthracene
    • 7,12-DIMETHYLBENZ(A)ANTHRACENE
    • 7,12-dimethyltetraphene
    • 9,10-Dimethyl-1,2-benzanthracene
    • 7,12-Dimethylbenzo[a]anthracene
    • 7,12-DMBA
    • 6,7-Dimethyl-1,2-benzanthracene
    • 7,12-Dimethyl-1,2-benzanthracene
    • 1,4-Dimethyl-2,3-benzphenanthrene
    • 7,12-Dimethylbenzanthrancene
    • 9,10-Dimethyl-1,2-benzanthrazen
    • 9,10-Dimethylbenz(a)anthracene
    • 7,12-Dimethyl-1:2-benz(a)anthracene
    • Benz(a)anthracene, 7,12-dimethyl-
    • NCI-C03918
    • Benz[a]anthracene, 7,12-dimethyl-
    • Dimethylbenz[a]anthracene
    • NSC 408823
    • 7,12-Dimethylbenzo(a)anthracene
    • CHEBI:254496
    • 9,10-Dimethylbenz[a]anthracene
    • DTXSID1020510
    • F05B6S0395
    • NSC-408823
    • DTXCID70510
    • RCRA waste number U094
    • CAS-57-97-6
    • SMR000857253
    • CCRIS 274
    • HSDB 2938
    • EINECS 200-359-5
    • RCRA waste no. U094
    • BRN 1912135
    • 7,12 Dimethylbenzanthracene
    • AI3-50460
    • 9,10-Dimethyl-1,2-benzanthrazen [German]
    • UNII-F05B6S0395
    • Dimethylbenzanthrene
    • 9,2-benzanthrazen
    • 6,2-benzanthracene
    • 7,2-benzanthracene
    • 9,2-benzanthracene
    • MFCD00003600
    • DMBZA
    • 1,3-benzphenanthrene
    • DMBA/TPA/BPO/MNNG
    • Epitope ID:119712
    • 4-05-00-02587 (Beilstein Handbook Reference)
    • MLS001333155
    • MLS001333156
    • MLS002454381
    • CHEMBL329673
    • Benz[a]anthracene,10-dimethyl-
    • 7,12-Dimethylbenz(a)ant racene
    • 712-Dimethyl-benzo[a]anthracene
    • 7,12-Dimethyl-benzo[a]anthracene
    • HMS2232O09
    • 7,12-dimethyl-benzo[b]phenanthrene
    • Tox21_201805
    • Tox21_300500
    • NSC408823
    • AKOS015903190
    • CS-W012561
    • FD22356
    • HY-W011845
    • WLN: L D6 B666J C1 J1
    • WLN: L D6 B666J F1 G1
    • NCGC00091518-01
    • NCGC00091518-02
    • NCGC00091518-03
    • NCGC00091518-04
    • NCGC00091518-05
    • NCGC00091518-06
    • NCGC00091518-07
    • NCGC00254337-01
    • NCGC00259354-01
    • BS-43984
    • 7,12-Dimethylbenz[a]anthracene, >=95%
    • 7,12-Dimethylbenz[a]anthracene, >=98%
    • 9,10-Dimethyl-1,2-benzanthracene; DMBA
    • DB-053137
    • D0677
    • NS00008928
    • C19488
    • T71090
    • 9,10-DIMETHYL-1,2-BENZANTHRACENE [MI]
    • Q187487
    • 7,12-Dimethylbenz[a]anthracene, analytical standard

  • Applications

    7,12-Dimethylbenz[a]anthracene is primarily used in biomedical and analytical chemistry contexts as a model carcinogen to induce tumors in rodent studies, enabling investigation of PAH-related mechanisms of carcinogenesis and evaluation of preventive or therapeutic strategies in cancer research. It also serves as a standard substrate for studying metabolic activation and DNA adduct formation, and as a reference compound in the synthesis and characterization of polycyclic aromatic hydrocarbons. In environmental analytics, it is used as a calibration or control material for methods that detect and quantify PAHs in environmental samples. Handling and use are subject to strict safety, regulatory, and containment requirements due to its carcinogenic nature.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.96
    methanol 1.17
    isopropanol 1.25
    water 0.0
    ethyl acetate 26.2
    n-propanol 2.93
    acetone 18.38
    n-butanol 2.74
    acetonitrile 2.57
    DMF 59.82
    toluene 73.36
    isobutanol 2.37
    1,4-dioxane 119.22
    methyl acetate 23.07
    THF 217.69
    2-butanone 29.72
    n-pentanol 3.9
    sec-butanol 2.27
    n-hexane 6.62
    ethylene glycol 0.29
    NMP 119.63
    cyclohexane 7.64
    DMSO 15.75
    n-butyl acetate 65.25
    n-octanol 7.85
    chloroform 69.83
    n-propyl acetate 38.52
    acetic acid 3.19
    dichloromethane 121.22
    cyclohexanone 88.57
    propylene glycol 0.32
    isopropyl acetate 31.13
    DMAc 67.81
    2-ethoxyethanol 7.9
    isopentanol 3.68
    n-heptane 9.37
    ethyl formate 9.72
    1,2-dichloroethane 119.52
    n-hexanol 10.92
    2-methoxyethanol 7.24
    isobutyl acetate 45.71
    tetrachloromethane 14.05
    n-pentyl acetate 56.56
    transcutol 42.06
    n-heptanol 9.36
    ethylbenzene 68.01
    MIBK 28.69
    2-propoxyethanol 19.73
    tert-butanol 2.93
    MTBE 17.01
    2-butoxyethanol 17.14
    propionic acid 4.26
    o-xylene 51.63
    formic acid 0.46
    diethyl ether 30.58
    m-xylene 48.94
    p-xylene 72.89
    chlorobenzene 40.71
    dimethyl carbonate 30.26
    n-octane 7.68
    formamide 1.6
    cyclopentanone 149.59
    2-pentanone 29.37
    anisole 85.12
    cyclopentyl methyl ether 90.43
    gamma-butyrolactone 126.01
    1-methoxy-2-propanol 6.85
    pyridine 112.41
    3-pentanone 42.09
    furfural 69.77
    n-dodecane 3.79
    diethylene glycol 6.34
    diisopropyl ether 17.44
    tert-amyl alcohol 4.11
    acetylacetone 62.9
    n-hexadecane 4.93
    acetophenone 71.14
    methyl propionate 31.19
    isopentyl acetate 74.24
    trichloroethylene 201.85
    n-nonanol 9.59
    cyclohexanol 5.89
    benzyl alcohol 16.94
    2-ethylhexanol 17.34
    isooctanol 10.53
    dipropyl ether 64.09
    1,2-dichlorobenzene 62.54
    ethyl lactate 9.51
    propylene carbonate 49.51
    n-methylformamide 7.98
    2-pentanol 2.5
    n-pentane 2.5
    1-propoxy-2-propanol 17.16
    1-methoxy-2-propyl acetate 68.12
    2-(2-methoxypropoxy) propanol 22.46
    mesitylene 38.43
    ε-caprolactone 77.78
    p-cymene 41.5
    epichlorohydrin 147.6
    1,1,1-trichloroethane 64.66
    2-aminoethanol 0.78
    morpholine-4-carbaldehyde 101.35
    sulfolane 108.51
    2,2,4-trimethylpentane 2.83
    2-methyltetrahydrofuran 93.73
    n-hexyl acetate 54.9
    isooctane 2.56
    2-(2-butoxyethoxy)ethanol 24.92
    sec-butyl acetate 36.8
    tert-butyl acetate 53.67
    decalin 14.02
    glycerin 0.79
    diglyme 90.25
    acrylic acid 4.06
    isopropyl myristate 32.23
    n-butyric acid 7.6
    acetyl acetate 28.24
    di(2-ethylhexyl) phthalate 22.43
    ethyl propionate 43.67
    nitromethane 13.53
    1,2-diethoxyethane 74.28
    benzonitrile 23.3
    trioctyl phosphate 14.55
    1-bromopropane 43.78
    gamma-valerolactone 134.93
    n-decanol 7.72
    triethyl phosphate 36.03
    4-methyl-2-pentanol 3.45
    propionitrile 6.3
    vinylene carbonate 44.98
    1,1,2-trichlorotrifluoroethane 31.99
    DMS 82.42
    cumene 43.9
    2-octanol 7.79
    2-hexanone 42.68
    octyl acetate 31.39
    limonene 44.62
    1,2-dimethoxyethane 64.17
    ethyl orthosilicate 38.03
    tributyl phosphate 19.64
    diacetone alcohol 21.77
    N,N-dimethylaniline 73.81
    acrylonitrile 9.14
    aniline 21.13
    1,3-propanediol 1.68
    bromobenzene 71.71
    dibromomethane 68.69
    1,1,2,2-tetrachloroethane 117.75
    2-methyl-cyclohexyl acetate 66.86
    tetrabutyl urea 37.83
    diisobutyl methanol 14.07
    2-phenylethanol 30.92
    styrene 61.9
    dioctyl adipate 41.12
    dimethyl sulfate 53.39
    ethyl butyrate 57.8
    methyl lactate 6.76
    butyl lactate 19.1
    diethyl carbonate 36.66
    propanediol butyl ether 7.08
    triethyl orthoformate 48.28
    p-tert-butyltoluene 40.47
    methyl 4-tert-butylbenzoate 63.54
    morpholine 71.51
    tert-butylamine 2.71
    n-dodecanol 6.79
    dimethoxymethane 62.61
    ethylene carbonate 34.96
    cyrene 32.13
    2-ethoxyethyl acetate 76.67
    2-ethylhexyl acetate 83.13
    1,2,4-trichlorobenzene 80.96
    4-methylpyridine 82.61
    dibutyl ether 43.17
    2,6-dimethyl-4-heptanol 14.07
    DEF 58.91
    dimethyl isosorbide 94.89
    tetrachloroethylene 87.52
    eugenol 43.3
    triacetin 49.46
    span 80 18.01
    1,4-butanediol 0.88
    1,1-dichloroethane 33.83
    2-methyl-1-pentanol 6.27
    methyl formate 10.25
    2-methyl-1-butanol 3.67
    n-decane 7.4
    butyronitrile 6.24
    3,7-dimethyl-1-octanol 10.9
    1-chlorooctane 23.77
    1-chlorotetradecane 10.52
    n-nonane 6.75
    undecane 5.13
    tert-butylcyclohexane 13.02
    cyclooctane 6.87
    cyclopentanol 8.27
    tetrahydropyran 83.8
    tert-amyl methyl ether 20.29
    2,5,8-trioxanonane 57.11
    1-hexene 18.88
    2-isopropoxyethanol 9.81
    2,2,2-trifluoroethanol 2.01
    methyl butyrate 46.66

    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