Pyrene

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  • Identifiers

    CAS number
    129-00-0

    Molecular formula
    C16H10

    SMILES
    C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 70.31%
    Geranium 36.99%
    Pungent 36.89%
    Animal 36.32%
    Rose 36.17%
    Metallic 30.41%
    Fruity 29.85%
    Orange 29.33%
    Earthy 23.72%
    Musty 22.11%

     

    Flavor
    Bitter 53.81%
    Animal 27.34%
    Fecal 21.34%
    Very strong 20.09%
    Indole 19.51%
    Tar 19.42%
    Moth ball 19.25%
    Naphthelene 18.94%
    Tarry 18.81%
    Geranium 17.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    6.74 (neutral)

    Molecular weight
    202.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 313 °F (EPA, 1998)
    • 150.62 °C
    • 151.2 °C
    • 151 °C
    • 313 °F

    Boiling point

    • 759 °F at 760 mmHg (EPA, 1998)
    • 394 °C
    • 404.00 °C. @ 760.00 mm Hg
    • 404 °C
    • 759 °F

    Flash point

    • 184.27 ˚C est.
    • >200.0 °C (>392.0 °F)

    Solubility expt.

    • less than 1 mg/mL at 72 °F (NTP, 1992)
    • In water, 0.135 mg/L at 25 °C
    • In water, median of 19 measured values from literature: 0.135 mg/L at 24-25 °C (average: 0.128 mg/L)
    • Soluble in ethanol, ethyl ether, benzene, toluene; slightly soluble in carbon tetrachloride
    • Soluble in carbon disulfide, ligroin
    • Partially soluble in organic solvents
    • 0.000135 mg/mL at 25 °C
    • Solubility in water, mg/l at 25 °C: 0.135

  • Synonyms

    • PYRENE
    • 129-00-0
    • Benzo[def]phenanthrene
    • Pyren
    • beta-Pyrene
    • Benzo(def)phenanthrene
    • NSC 17534
    • 9E0T7WFW93
    • DTXSID3024289
    • CHEBI:39106
    • AI3-23977
    • NSC-17534
    • NSC-66449
    • DTXCID804289
    • NSC17534
    • RefChem:6184
    • benzo(d,e,f)phenanthrene
    • 204-927-3
    • .beta.-Pyrene
    • Pyrene-13C6
    • MFCD00004136
    • 1346601-04-4
    • CHEMBL279564
    • Coal tar pitch volatiles:pyrene
    • Pyrene sublimed grade
    • NCGC00090910-03
    • Pyren [German]
    • PYRENE (purity)
    • CCRIS 1256
    • HSDB 4023
    • Pyrene[def]phenanthrene
    • EINECS 204-927-3
    • Pyrene; Benzo[def]phenanthrene; NSC 17534; NSC 66449
    • UNII-9E0T7WFW93
    • Pyrene, Powder
    • Coal tar pitch volatiles: pyrene
    • Pyrene 10 microg/mL in Cyclohexane
    • Pyren(GERMAN)
    • Pyrene 10 microg/mL in Acetonitrile
    • Pyrene 100 microg/mL in Acetonitrile
    • Pyrene, 98%
    • PYRENE [HSDB]
    • PYRENE [IARC]
    • {Benzo[def]phenanthrene}
    • PYRENE [MI]
    • Epitope ID:119715
    • EC 204-927-3
    • Pyrene, analytical standard
    • Pyrene, crystalline, 95%
    • SCHEMBL9130
    • Pyrene (ACD/Name 4.0)
    • SCHEMBL23972
    • SCHEMBL24630
    • SCHEMBL25424
    • SCHEMBL70075
    • BIDD:ER0347
    • SCHEMBL152947
    • SCHEMBL510450
    • SCHEMBL578387
    • SCHEMBL617289
    • Pyrene, sublimed grade, 99%
    • orb2664845
    • orb3025145
    • SCHEMBL1046484
    • SCHEMBL2408200
    • SCHEMBL2408326
    • SCHEMBL2409845
    • SCHEMBL2410135
    • SCHEMBL2410149
    • SCHEMBL2411872
    • SCHEMBL2413958
    • SCHEMBL2414059
    • SCHEMBL20678502
    • SCHEMBL20678505
    • SCHEMBL29429699
    • Pyrene (purified by sublimation)
    • MSK4316
    • HMS3749I11
    • CS-B1735
    • NSC66449
    • WDC60104
    • WLN: L666 B6 2AB PJ
    • Tox21_400063
    • BDBM50214608
    • EBC-03617
    • SBB041054
    • STL570454
    • AKOS000269680
    • FP09978
    • NCGC00090910-01
    • NCGC00090910-02
    • NCGC00090910-04
    • AS-13613
    • CAS-129-00-0
    • HY-103609
    • NS00010701
    • P1104
    • P2072
    • Pyrene, BCR(R) certified Reference Material
    • ST50214713
    • EN300-174930
    • AB-131/40897138
    • F449367
    • Pyrene, purum, for fluorescence, >=97.0% (GC)
    • Q415723
    • Benzo[def]phenanthrene, NSC 17534, NSC 66449
    • Pyrene, certified reference material, TraceCERT(R)
    • Z57901968
    • Pyrene, puriss. p.a., for fluorescence, >=99.0% (GC)
    • 8P0
    • InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10
    • 129-00-0

  • Applications

    Pyrene (CAS 129-00-0) is used primarily as a fluorescence standard and probe for spectroscopic analysis of PAHs, supporting measurement in environmental samples and in organic-chemistry research. It is also used as a dopant or fluorophore in polymer systems and organic electronic materials (OLEDs, organic photovoltaics), enabling tuned emission and optical properties. As a representative PAH, pyrene serves as a building block in the synthesis of more complex polycyclic aromatic compounds and is used to develop and validate PAH-analysis methods in industrial and environmental contexts. Additionally, pyrene functions as a tracer in environmental monitoring of PAH contamination, supporting research and regulatory assessment of contaminants.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.01
    methanol 3.47
    isopropanol 6.47
    water 0.0
    ethyl acetate 73.32
    n-propanol 9.62
    acetone 79.63
    n-butanol 7.93
    acetonitrile 11.63
    DMF 176.1
    toluene 117.65
    isobutanol 6.91
    1,4-dioxane 203.32
    methyl acetate 66.99
    THF 383.59
    2-butanone 78.25
    n-pentanol 9.21
    sec-butanol 7.01
    n-hexane 16.69
    ethylene glycol 1.29
    NMP 271.0
    cyclohexane 20.38
    DMSO 64.43
    n-butyl acetate 115.61
    n-octanol 24.49
    chloroform 100.8
    n-propyl acetate 89.75
    acetic acid 10.37
    dichloromethane 190.13
    cyclohexanone 213.66
    propylene glycol 1.59
    isopropyl acetate 68.59
    DMAc 140.18
    2-ethoxyethanol 16.48
    isopentanol 8.25
    n-heptane 24.16
    ethyl formate 37.89
    1,2-dichloroethane 206.68
    n-hexanol 22.44
    2-methoxyethanol 19.57
    isobutyl acetate 83.6
    tetrachloromethane 30.25
    n-pentyl acetate 95.73
    transcutol 63.79
    n-heptanol 19.58
    ethylbenzene 117.33
    MIBK 58.09
    2-propoxyethanol 32.6
    tert-butanol 9.22
    MTBE 27.17
    2-butoxyethanol 28.07
    propionic acid 13.67
    o-xylene 85.62
    formic acid 1.16
    diethyl ether 55.33
    m-xylene 85.22
    p-xylene 133.49
    chlorobenzene 84.93
    dimethyl carbonate 77.66
    n-octane 21.8
    formamide 5.67
    cyclopentanone 356.2
    2-pentanone 79.25
    anisole 137.63
    cyclopentyl methyl ether 160.16
    gamma-butyrolactone 325.44
    1-methoxy-2-propanol 17.53
    pyridine 216.51
    3-pentanone 90.86
    furfural 180.02
    n-dodecane 12.71
    diethylene glycol 12.98
    diisopropyl ether 33.1
    tert-amyl alcohol 8.58
    acetylacetone 135.36
    n-hexadecane 16.01
    acetophenone 136.29
    methyl propionate 78.77
    isopentyl acetate 110.02
    trichloroethylene 307.94
    n-nonanol 25.52
    cyclohexanol 17.5
    benzyl alcohol 35.1
    2-ethylhexanol 30.43
    isooctanol 19.33
    dipropyl ether 94.73
    1,2-dichlorobenzene 110.68
    ethyl lactate 22.65
    propylene carbonate 145.8
    n-methylformamide 30.73
    2-pentanol 7.49
    n-pentane 6.3
    1-propoxy-2-propanol 30.08
    1-methoxy-2-propyl acetate 108.57
    2-(2-methoxypropoxy) propanol 34.31
    mesitylene 64.44
    ε-caprolactone 179.9
    p-cymene 66.2
    epichlorohydrin 283.76
    1,1,1-trichloroethane 124.22
    2-aminoethanol 2.83
    morpholine-4-carbaldehyde 207.16
    sulfolane 257.8
    2,2,4-trimethylpentane 4.82
    2-methyltetrahydrofuran 180.36
    n-hexyl acetate 113.38
    isooctane 5.0
    2-(2-butoxyethoxy)ethanol 39.51
    sec-butyl acetate 72.5
    tert-butyl acetate 87.65
    decalin 28.53
    glycerin 2.89
    diglyme 135.22
    acrylic acid 12.84
    isopropyl myristate 59.28
    n-butyric acid 22.29
    acetyl acetate 67.42
    di(2-ethylhexyl) phthalate 33.82
    ethyl propionate 94.37
    nitromethane 44.67
    1,2-diethoxyethane 102.99
    benzonitrile 65.3
    trioctyl phosphate 27.58
    1-bromopropane 74.35
    gamma-valerolactone 280.68
    n-decanol 20.46
    triethyl phosphate 55.54
    4-methyl-2-pentanol 7.35
    propionitrile 20.19
    vinylene carbonate 121.38
    1,1,2-trichlorotrifluoroethane 59.9
    DMS 137.51
    cumene 75.34
    2-octanol 19.31
    2-hexanone 93.28
    octyl acetate 62.05
    limonene 75.05
    1,2-dimethoxyethane 110.72
    ethyl orthosilicate 51.9
    tributyl phosphate 36.2
    diacetone alcohol 41.41
    N,N-dimethylaniline 111.91
    acrylonitrile 29.87
    aniline 41.68
    1,3-propanediol 5.23
    bromobenzene 125.67
    dibromomethane 113.8
    1,1,2,2-tetrachloroethane 185.43
    2-methyl-cyclohexyl acetate 99.11
    tetrabutyl urea 65.79
    diisobutyl methanol 25.07
    2-phenylethanol 52.49
    styrene 111.81
    dioctyl adipate 72.09
    dimethyl sulfate 122.41
    ethyl butyrate 112.0
    methyl lactate 20.51
    butyl lactate 34.64
    diethyl carbonate 71.56
    propanediol butyl ether 15.76
    triethyl orthoformate 76.95
    p-tert-butyltoluene 59.5
    methyl 4-tert-butylbenzoate 89.95
    morpholine 139.02
    tert-butylamine 7.11
    n-dodecanol 17.72
    dimethoxymethane 120.5
    ethylene carbonate 98.67
    cyrene 51.35
    2-ethoxyethyl acetate 106.73
    2-ethylhexyl acetate 114.63
    1,2,4-trichlorobenzene 121.7
    4-methylpyridine 163.78
    dibutyl ether 86.84
    2,6-dimethyl-4-heptanol 25.07
    DEF 121.08
    dimethyl isosorbide 136.21
    tetrachloroethylene 149.99
    eugenol 60.18
    triacetin 88.73
    span 80 30.04
    1,4-butanediol 2.96
    1,1-dichloroethane 71.73
    2-methyl-1-pentanol 10.83
    methyl formate 36.88
    2-methyl-1-butanol 7.92
    n-decane 22.82
    butyronitrile 21.34
    3,7-dimethyl-1-octanol 23.31
    1-chlorooctane 59.79
    1-chlorotetradecane 25.66
    n-nonane 23.29
    undecane 16.6
    tert-butylcyclohexane 22.47
    cyclooctane 18.41
    cyclopentanol 27.0
    tetrahydropyran 154.14
    tert-amyl methyl ether 29.95
    2,5,8-trioxanonane 82.21
    1-hexene 37.91
    2-isopropoxyethanol 18.94
    2,2,2-trifluoroethanol 6.3
    methyl butyrate 114.28

    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