Acenaphthylene

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  • Identifiers

    CAS number
    208-96-8

    Molecular formula
    C12H8

    SMILES
    C1=CC2=C3C(=C1)C=CC3=CC=C2

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 66.27%
    Fruity 40.13%
    Animal 33.53%
    Rose 33.33%
    Geranium 31.36%
    Sweet 29.82%
    Orange 29.49%
    Metallic 26.99%
    Neroli 26.53%
    Pungent 24.71%

     

    Flavor
    Bitter 59.05%
    Animal 31.72%
    Very strong 21.47%
    Indole 20.72%
    Moth ball 20.33%
    Naphthelene 20.08%
    Tar 19.62%
    Nitrile 19.56%
    Fecal 19.19%
    Tarry 19.11%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.09 (neutral)

    Molecular weight
    152.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 200.3 to 202.1 °F (NTP, 1992)
    • 89.4 °C

    Boiling point

    • 509 to 527 °F at 760 mmHg (NTP, 1992)
    • 280 °C

    Flash point

    • 130.61 ˚C est.
    • 122.0 °C (251.6 °F) - closed cup

    Solubility expt.

    • Insoluble (NTP, 1992)
    • In water, 3.93 mg/L at 25 °C
    • In water, 9 mg/L at 25 °C (OECD Guideline 105)
    • Very soluble in ethanol, ether, benzene; slightly soluble in chloroform

  • Synonyms

    • ACENAPHTHYLENE
    • 208-96-8
    • Acenaphthalene
    • Cyclopenta[de]naphthalene
    • Cyclopenta(de)naphthalene
    • DTXSID3023845
    • NSC-59821
    • DTXCID103845
    • 1Z25C36811
    • CHEBI:33081
    • RefChem:551467
    • 205-917-1
    • POLYACENAPHTHYLENE
    • MFCD00003806
    • 25036-01-5
    • 34493-60-2
    • CAS-208-96-8
    • Acenaphthylene-2a,3,4,5,5a,8b-13C6
    • HSDB 2661
    • EINECS 205-917-1
    • NSC 59821
    • acenaphthylen
    • acenapthylene
    • Acenaphthylene; Cyclopenta[de]naphthalene; NSC 59821; acenaphthyene
    • Acenaphthylene, radical ion(1-)
    • UNII-1Z25C36811
    • Acenaphthylene, 75%
    • Acenaphthylene, 99%
    • Acenaphthylene 10 microg/mL in Cyclohexane
    • Acenaphthylene 10 microg/mL in Acetonitrile
    • Acenaphthylene (Standard)
    • Acenaphthylene 100 microg/mL in Acetonitrile
    • SCHEMBL2865
    • SCHEMBL26037
    • SCHEMBL38597
    • ACENAPHTHYLENE [HSDB]
    • orb1299388
    • SCHEMBL1663773
    • SCHEMBL1666287
    • SCHEMBL2007233
    • SCHEMBL2014205
    • CHEMBL2132328
    • SCHEMBL14480536
    • SCHEMBL29575794
    • MSK4302
    • Acenaphthylene, analytical standard
    • HY-W013570R
    • NSC59821
    • Tox21_201825
    • Tox21_300587
    • SBB061406
    • AKOS015901063
    • CS-W014286
    • EBC-617566
    • FA60812
    • HY-W013570
    • NCGC00163967-01
    • NCGC00163967-02
    • NCGC00163967-03
    • NCGC00254399-01
    • NCGC00259374-01
    • AC-26296
    • DS-16915
    • SY048170
    • DB-243010
    • A0005
    • NS00010697
    • ST51047425
    • EN300-113937
    • H58057
    • O11681
    • A815009
    • F214935
    • Q415128
    • Acenaphthylene, certified reference material, TraceCERT(R)
    • InChI=1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8
    • 208-96-8

  • Applications

    Acenaphthylene (CAS 208-96-8) is primarily used as an intermediate in the synthesis of polycyclic aromatic compounds, notably for dyes and pigments; it may serve as a precursor to acenaphthene and related derivatives used in polymer and plastic formulations; it is employed in the coatings/inks sector as an intermediate for specialty pigments; and it may find use in exploratory organic synthesis and PAH-based electronic materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.06
    methanol 24.76
    isopropanol 23.49
    water 0.21
    ethyl acetate 194.06
    n-propanol 29.27
    acetone 206.85
    n-butanol 34.01
    acetonitrile 81.35
    DMF 321.29
    toluene 271.98
    isobutanol 27.14
    1,4-dioxane 593.81
    methyl acetate 168.49
    THF 570.79
    2-butanone 163.71
    n-pentanol 41.04
    sec-butanol 26.64
    n-hexane 71.26
    ethylene glycol 11.03
    NMP 501.93
    cyclohexane 89.83
    DMSO 204.91
    n-butyl acetate 247.47
    n-octanol 59.12
    chloroform 328.48
    n-propyl acetate 211.17
    acetic acid 45.88
    dichloromethane 412.06
    cyclohexanone 418.2
    propylene glycol 10.09
    isopropyl acetate 177.81
    DMAc 220.15
    2-ethoxyethanol 78.73
    isopentanol 39.17
    n-heptane 64.99
    ethyl formate 93.94
    1,2-dichloroethane 344.45
    n-hexanol 66.22
    2-methoxyethanol 81.87
    isobutyl acetate 195.93
    tetrachloromethane 107.07
    n-pentyl acetate 162.23
    transcutol 297.89
    n-heptanol 50.12
    ethylbenzene 194.31
    MIBK 153.8
    2-propoxyethanol 131.03
    tert-butanol 38.19
    MTBE 102.34
    2-butoxyethanol 91.76
    propionic acid 47.83
    o-xylene 169.05
    formic acid 10.0
    diethyl ether 158.56
    m-xylene 203.92
    p-xylene 219.63
    chlorobenzene 252.12
    dimethyl carbonate 178.99
    n-octane 42.05
    formamide 27.59
    cyclopentanone 538.2
    2-pentanone 179.95
    anisole 296.15
    cyclopentyl methyl ether 368.24
    gamma-butyrolactone 535.79
    1-methoxy-2-propanol 77.62
    pyridine 370.65
    3-pentanone 188.52
    furfural 361.54
    n-dodecane 29.95
    diethylene glycol 76.69
    diisopropyl ether 113.68
    tert-amyl alcohol 37.15
    acetylacetone 335.81
    n-hexadecane 35.83
    acetophenone 255.03
    methyl propionate 182.66
    isopentyl acetate 212.25
    trichloroethylene 512.29
    n-nonanol 61.06
    cyclohexanol 71.3
    benzyl alcohol 102.63
    2-ethylhexanol 79.54
    isooctanol 52.43
    dipropyl ether 219.89
    1,2-dichlorobenzene 236.87
    ethyl lactate 73.79
    propylene carbonate 283.21
    n-methylformamide 86.05
    2-pentanol 35.1
    n-pentane 35.38
    1-propoxy-2-propanol 109.03
    1-methoxy-2-propyl acetate 243.01
    2-(2-methoxypropoxy) propanol 107.46
    mesitylene 160.93
    ε-caprolactone 361.02
    p-cymene 103.43
    epichlorohydrin 489.04
    1,1,1-trichloroethane 292.12
    2-aminoethanol 15.62
    morpholine-4-carbaldehyde 507.67
    sulfolane 564.66
    2,2,4-trimethylpentane 25.28
    2-methyltetrahydrofuran 349.1
    n-hexyl acetate 211.97
    isooctane 29.94
    2-(2-butoxyethoxy)ethanol 136.94
    sec-butyl acetate 174.53
    tert-butyl acetate 221.92
    decalin 87.73
    glycerin 20.98
    diglyme 347.77
    acrylic acid 48.94
    isopropyl myristate 123.98
    n-butyric acid 79.37
    acetyl acetate 197.67
    di(2-ethylhexyl) phthalate 72.97
    ethyl propionate 217.27
    nitromethane 162.66
    1,2-diethoxyethane 273.95
    benzonitrile 166.14
    trioctyl phosphate 65.37
    1-bromopropane 170.6
    gamma-valerolactone 525.98
    n-decanol 51.23
    triethyl phosphate 120.97
    4-methyl-2-pentanol 36.48
    propionitrile 82.92
    vinylene carbonate 261.55
    1,1,2-trichlorotrifluoroethane 177.51
    DMS 292.27
    cumene 130.33
    2-octanol 47.39
    2-hexanone 211.72
    octyl acetate 128.61
    limonene 140.33
    1,2-dimethoxyethane 303.97
    ethyl orthosilicate 115.63
    tributyl phosphate 81.28
    diacetone alcohol 127.92
    N,N-dimethylaniline 212.5
    acrylonitrile 110.8
    aniline 130.55
    1,3-propanediol 28.46
    bromobenzene 329.51
    dibromomethane 277.77
    1,1,2,2-tetrachloroethane 348.61
    2-methyl-cyclohexyl acetate 187.51
    tetrabutyl urea 121.32
    diisobutyl methanol 68.34
    2-phenylethanol 125.29
    styrene 220.9
    dioctyl adipate 140.96
    dimethyl sulfate 257.7
    ethyl butyrate 228.77
    methyl lactate 68.19
    butyl lactate 83.28
    diethyl carbonate 150.44
    propanediol butyl ether 58.57
    triethyl orthoformate 162.75
    p-tert-butyltoluene 103.85
    methyl 4-tert-butylbenzoate 171.71
    morpholine 315.33
    tert-butylamine 33.37
    n-dodecanol 45.66
    dimethoxymethane 288.78
    ethylene carbonate 239.91
    cyrene 140.89
    2-ethoxyethyl acetate 217.11
    2-ethylhexyl acetate 219.4
    1,2,4-trichlorobenzene 266.39
    4-methylpyridine 329.45
    dibutyl ether 175.17
    2,6-dimethyl-4-heptanol 68.34
    DEF 259.14
    dimethyl isosorbide 308.78
    tetrachloroethylene 286.22
    eugenol 132.0
    triacetin 189.71
    span 80 94.89
    1,4-butanediol 19.35
    1,1-dichloroethane 212.73
    2-methyl-1-pentanol 46.79
    methyl formate 104.89
    2-methyl-1-butanol 35.37
    n-decane 45.5
    butyronitrile 82.83
    3,7-dimethyl-1-octanol 65.66
    1-chlorooctane 109.61
    1-chlorotetradecane 57.89
    n-nonane 46.29
    undecane 36.3
    tert-butylcyclohexane 71.47
    cyclooctane 69.63
    cyclopentanol 80.97
    tetrahydropyran 322.44
    tert-amyl methyl ether 107.14
    2,5,8-trioxanonane 235.94
    1-hexene 118.35
    2-isopropoxyethanol 81.31
    2,2,2-trifluoroethanol 35.16
    methyl butyrate 237.84

    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