DIBENZO(a,h)PYRENE

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  • Identifiers

    CAS number
    189-64-0

    Molecular formula
    C24H14

    SMILES
    C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC6=CC=CC=C56)C=C3

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Floral 69.26%
    Animal 36.03%
    Fruity 34.34%
    Rose 31.88%
    Geranium 31.0%
    Pungent 29.91%
    Orange 25.39%
    Metallic 25.01%
    Neroli 21.79%
    Grape 20.61%

     

    Flavor
    Bitter 76.02%
    Animal 22.18%
    Very strong 18.28%
    Indole 17.61%
    Moth ball 17.11%
    Tar 16.99%
    Naphthelene 16.71%
    Tarry 16.43%
    Nitrile 16.01%
    Rotten 15.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.0

    pKa est.
    6.73 (neutral)

    Molecular weight
    302.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    835°C

    Melting point expt.

    • 318 °C

    Flash point

    • 267.69 ˚C est.

    Solubility expt.

    • Soluble in sulfuric acid
    • Soluble in 1,4-dioxane

  • Synonyms

    • Dibenzo[b,def]chrysene
    • 189-64-0
    • Dibenzo[a,h]pyrene
    • DIBENZO(A,H)PYRENE
    • Dibenzo(b,def)chrysene
    • DB(a,h)P
    • 3,4,8,9-Dibenzopyrene
    • 3,4,8,9-Dibenzpyrene
    • 3,4:8,9-Dibenzpyrene
    • 1,2,6,7-Dibenzopyrene
    • 3,4:8,9-Dibenzopyrene
    • CCRIS 213
    • dibenzo[c,pqr]tetraphene
    • HSDB 4028
    • UNII-XR5R3V8BJK
    • XR5R3V8BJK
    • EINECS 205-878-0
    • BRN 2054067
    • 1,2,6,7-Dibenzpyrene
    • DTXSID4059752
    • DIBENZO(A,H)PYRENE [HSDB]
    • DIBENZO(A,H)PYRENE [IARC]
    • 4-05-00-02802 (Beilstein Handbook Reference)
    • hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
    • Dibenzo[a,h]pyrene 10 microg/mL in Cyclohexane
    • Dibenzo[a,h]pyrene 10 microg/mL in Acetonitrile
    • HEXACYCLO[10.10.2.0(2),?.0?,(2)(3).0(1)(3),(1)?.0(2)?,(2)?]TETRACOSA-1,3,5,7,9,11,13(18),14,16,19,21,23-DODECAENE
    • DIBENZO(A,H)PYRENE (IARC)
    • 58615-36-4
    • dibenzo(b,def)chrysene;dibenzo(a,h)pyrene
    • dibenzo[b,def]chrysene;dibenzo[a,h]pyrene
    • 3,4-8,9-dibenzopyrene
    • Dibenzo[b,def]chrysene; 3,4:8,9-Dibenzopyrene; Dibenzo[a,h]pyrene
    • MFCD00039579
    • 3,4,8,9Dibenzpyrene
    • 1,2,6,7Dibenzopyrene
    • 3,4,8,9Dibenzopyrene
    • 3,4,8,9-Dibenzpyren
    • DTXCID8035972
    • CHEBI:82313
    • MSK4327
    • DIBENZO (a,h) PYRENE (purity)
    • AKOS024319583
    • FD62415
    • AS-57745
    • Dibenzo[a,h]pyrene;3,4:8,9-Dibenzpyrene
    • DB-044712
    • CS-0324091
    • D1005
    • NS00019596
    • C19222
    • D89758
    • Q26841300
    • Dibenzo[a,h]pyrene, BCR(R) certified Reference Material
    • Dibenzo[a,h]pyrene, vial of 10 mg, analytical standard

  • Applications

    DIBENZO(a,h)PYRENE (CAS 189-64-0) is primarily used in scientific analysis and research as a reference standard for polycyclic aromatic hydrocarbon (PAH) analysis, to quantify PAHs in environmental and industrial samples; as a calibration material for GC–MS/HPLC methods used to determine PAHs in water, soil, and non-food matrices; in toxicology and carcinogenicity studies to understand the mechanisms of PAH-induced cancer; and it is commonly evaluated in emission and combustion studies to assess the presence and behavior of PAHs in exhaust, smoke, and related byproducts. Because it originates from coal tar-derived materials, it may be encountered in industrial samples, and its analysis should comply with applicable regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.02
    methanol 0.01
    isopropanol 0.01
    water 0.0
    ethyl acetate 0.4
    n-propanol 0.03
    acetone 0.15
    n-butanol 0.03
    acetonitrile 0.03
    DMF 1.19
    toluene 1.32
    isobutanol 0.02
    1,4-dioxane 1.77
    methyl acetate 0.31
    THF 5.25
    2-butanone 0.38
    n-pentanol 0.04
    sec-butanol 0.03
    n-hexane 0.02
    ethylene glycol 0.01
    NMP 5.3
    cyclohexane 0.03
    DMSO 0.42
    n-butyl acetate 1.32
    n-octanol 0.17
    chloroform 0.59
    n-propyl acetate 0.73
    acetic acid 0.09
    dichloromethane 1.48
    cyclohexanone 1.38
    propylene glycol 0.01
    isopropyl acetate 0.7
    DMAc 2.86
    2-ethoxyethanol 0.23
    isopentanol 0.05
    n-heptane 0.07
    ethyl formate 0.17
    1,2-dichloroethane 1.18
    n-hexanol 0.11
    2-methoxyethanol 0.18
    isobutyl acetate 1.06
    tetrachloromethane 0.1
    n-pentyl acetate 1.69
    transcutol 2.79
    n-heptanol 0.18
    ethylbenzene 1.68
    MIBK 0.64
    2-propoxyethanol 0.6
    tert-butanol 0.03
    MTBE 0.23
    2-butoxyethanol 0.69
    propionic acid 0.1
    o-xylene 1.34
    formic acid 0.02
    diethyl ether 0.18
    m-xylene 1.27
    p-xylene 1.37
    chlorobenzene 0.53
    dimethyl carbonate 0.97
    n-octane 0.08
    formamide 0.07
    cyclopentanone 3.1
    2-pentanone 0.36
    anisole 3.08
    cyclopentyl methyl ether 1.59
    gamma-butyrolactone 3.25
    1-methoxy-2-propanol 0.18
    pyridine 2.56
    3-pentanone 0.54
    furfural 3.37
    n-dodecane 0.07
    diethylene glycol 0.26
    diisopropyl ether 0.25
    tert-amyl alcohol 0.07
    acetylacetone 1.68
    n-hexadecane 0.09
    acetophenone 3.31
    methyl propionate 0.52
    isopentyl acetate 2.34
    trichloroethylene 3.35
    n-nonanol 0.26
    cyclohexanol 0.07
    benzyl alcohol 0.57
    2-ethylhexanol 0.32
    isooctanol 0.24
    dipropyl ether 1.01
    1,2-dichlorobenzene 1.23
    ethyl lactate 0.47
    propylene carbonate 1.75
    n-methylformamide 0.14
    2-pentanol 0.03
    n-pentane 0.01
    1-propoxy-2-propanol 0.62
    1-methoxy-2-propyl acetate 3.95
    2-(2-methoxypropoxy) propanol 2.14
    mesitylene 1.11
    ε-caprolactone 1.95
    p-cymene 1.92
    epichlorohydrin 3.96
    1,1,1-trichloroethane 0.61
    2-aminoethanol 0.02
    morpholine-4-carbaldehyde 5.11
    sulfolane 5.29
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 1.48
    n-hexyl acetate 1.65
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 1.76
    sec-butyl acetate 1.09
    tert-butyl acetate 2.06
    decalin 0.19
    glycerin 0.05
    diglyme 5.88
    acrylic acid 0.15
    isopropyl myristate 1.64
    n-butyric acid 0.14
    acetyl acetate 0.84
    di(2-ethylhexyl) phthalate 1.79
    ethyl propionate 1.02
    nitromethane 0.3
    1,2-diethoxyethane 2.75
    benzonitrile 0.6
    trioctyl phosphate 0.82
    1-bromopropane 0.33
    gamma-valerolactone 4.62
    n-decanol 0.21
    triethyl phosphate 2.82
    4-methyl-2-pentanol 0.07
    propionitrile 0.06
    vinylene carbonate 1.66
    1,1,2-trichlorotrifluoroethane 2.01
    DMS 4.08
    cumene 1.53
    2-octanol 0.16
    2-hexanone 0.7
    octyl acetate 1.22
    limonene 1.5
    1,2-dimethoxyethane 1.54
    ethyl orthosilicate 2.74
    tributyl phosphate 1.09
    diacetone alcohol 0.9
    N,N-dimethylaniline 4.06
    acrylonitrile 0.13
    aniline 0.42
    1,3-propanediol 0.04
    bromobenzene 1.01
    dibromomethane 0.6
    1,1,2,2-tetrachloroethane 1.81
    2-methyl-cyclohexyl acetate 3.96
    tetrabutyl urea 2.28
    diisobutyl methanol 0.42
    2-phenylethanol 0.98
    styrene 1.22
    dioctyl adipate 3.31
    dimethyl sulfate 2.71
    ethyl butyrate 2.0
    methyl lactate 0.32
    butyl lactate 1.05
    diethyl carbonate 1.82
    propanediol butyl ether 0.38
    triethyl orthoformate 2.72
    p-tert-butyltoluene 1.96
    methyl 4-tert-butylbenzoate 5.67
    morpholine 1.11
    tert-butylamine 0.03
    n-dodecanol 0.18
    dimethoxymethane 0.97
    ethylene carbonate 0.93
    cyrene 2.88
    2-ethoxyethyl acetate 3.53
    2-ethylhexyl acetate 2.84
    1,2,4-trichlorobenzene 2.3
    4-methylpyridine 1.43
    dibutyl ether 1.07
    2,6-dimethyl-4-heptanol 0.42
    DEF 1.15
    dimethyl isosorbide 10.18
    tetrachloroethylene 1.29
    eugenol 3.55
    triacetin 3.63
    span 80 1.55
    1,4-butanediol 0.02
    1,1-dichloroethane 0.22
    2-methyl-1-pentanol 0.11
    methyl formate 0.18
    2-methyl-1-butanol 0.05
    n-decane 0.11
    butyronitrile 0.05
    3,7-dimethyl-1-octanol 0.31
    1-chlorooctane 0.47
    1-chlorotetradecane 0.28
    n-nonane 0.08
    undecane 0.09
    tert-butylcyclohexane 0.21
    cyclooctane 0.05
    cyclopentanol 0.11
    tetrahydropyran 0.74
    tert-amyl methyl ether 0.46
    2,5,8-trioxanonane 5.13
    1-hexene 0.09
    2-isopropoxyethanol 0.28
    2,2,2-trifluoroethanol 0.07
    methyl butyrate 1.0

    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