Decacyclene

Overview IFRA Request a quote

  • Identifiers

    CAS number
    191-48-0

    Molecular formula
    C36H18

    SMILES
    C1=CC2=C3C(=C1)C4=C5C6=CC=CC7=C6C(=CC=C7)C5=C8C9=CC=CC1=C9C(=CC=C1)C8=C4C3=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Floral 66.21%
    Fruity 38.28%
    Animal 33.24%
    Rose 28.8%
    Geranium 26.92%
    Pungent 24.93%
    Metallic 22.53%
    Orange 18.84%
    Neroli 17.94%
    Grape 17.04%

     

    Flavor
    Bitter 90.54%
    Very strong 15.86%
    Animal 15.41%
    Indole 15.19%
    Moth ball 14.61%
    Rotten 14.33%
    Nitrile 14.26%
    Naphthelene 14.17%
    Tar 14.17%
    Tarry 13.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.7

    pKa est.
    5.75 (weak acid)

    Molecular weight
    450.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1930°C

    Flash point

    • 333.04 ˚C est.

  • Synonyms

    • Decacyclene
    • 191-48-0
    • Diacenaphtho[1,2-j:1',2'-l]fluoranthene
    • Diacenaphtho(1,2-j:1',2'-l)fluoranthene
    • EZG7J41ZUH
    • NSC-60676
    • DTXSID4059754
    • RefChem:131146
    • DTXCID9036012
    • 205-889-0
    • Diacenaphtheno(1,2-j:1',2'-l)fluoranthen
    • decacyclo[24.7.1.14,8.115,19.02,25.03,13.014,24.030,34.012,36.023,35]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene
    • Diacenaphtheno[1,2-j:1',2'-l]fluoranthen
    • C36H18
    • EINECS 205-889-0
    • NSC 60676
    • UNII-EZG7J41ZUH
    • tri-Perinaphthylene benzene
    • SCHEMBL146074
    • orb1705259
    • SCHEMBL29531554
    • Benzo(a,a',a'')triacenaphthylene
    • Diacenaphtho[1,2'-l]fluoranthene
    • Diacenaphtheno[1,2'-l]fluoranthen
    • NSC60676
    • MFCD00003705
    • AKOS015916160
    • BS-53690
    • Diacenaphtho[1,2-j:1,2-l]fluoranthene #
    • HY-125630
    • CS-0092550
    • NS00026244
    • ST45022235
    • decacyclo[24.7.1.1?,?.1(1)?,(1)?.0(2),(2)?.0(3),(1)(3).0(1)?,(2)?.0(3)?,(3)?.0(1)(2),(3)?.0(2)(3),(3)?]hexatriaconta-1(34),2,4,6,8,10,12(36),13,15(35),16,18,20,22,24,26,28,30,32-octadecaene
    • decacyclo[24.7.1.1?,?.1(1)?,(1)?.0(2),(2)?.0(3),(1)(3).0(1)?,(2)?.0(3)?,(3)?.0(1)(2),(3)?.0(2)(3),(3)?]hexatriaconta-1(34),2,4,6,8,10,12(36),13,15,17,19,21,23(35),24,26,28,30,32-octadecaene
    • decacyclo[24.7.1.1?,?.11?,1?.02,2?.03,13.01?,2?.03?,3?.012,3?.023,3?]hexatriaconta-1(34),2,4,6,8,10,12(36),13,15,17,19,21,23(35),24,26,28,30,32-octadecaene
    • decacyclo[24.7.1.1^{4,8.1^{15,19.0^{2,25.0^{3,13.0^{14,24.0^{30,34.0^{12,36.0^{23,35]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene
    • 191-48-0

  • Applications

    Decacyclene (CAS 191-48-0) is primarily encountered as a research chemical and reference compound in polycyclic aromatic hydrocarbon chemistry; in practice it is used as an intermediate for the synthesis of larger PAHs and curved π-conjugated systems, and as a model substrate for studying structure–property relationships in carbon-rich materials. In materials science, it is evaluated as a building block for π-conjugated architectures relevant to organic electronics and advanced polymers. In analytical laboratories, it can serve as a reference standard for spectroscopic characterization of large PAHs. Overall, applications are concentrated in synthetic methodology, fundamental materials research, and method development, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.03
    methanol 0.02
    isopropanol 0.01
    water 0.0
    ethyl acetate 0.47
    n-propanol 0.04
    acetone 0.2
    n-butanol 0.04
    acetonitrile 0.03
    DMF 1.53
    toluene 1.48
    isobutanol 0.03
    1,4-dioxane 1.45
    methyl acetate 0.39
    THF 3.75
    2-butanone 0.53
    n-pentanol 0.05
    sec-butanol 0.03
    n-hexane 0.02
    ethylene glycol 0.02
    NMP 9.25
    cyclohexane 0.03
    DMSO 0.42
    n-butyl acetate 1.07
    n-octanol 0.09
    chloroform 1.68
    n-propyl acetate 0.55
    acetic acid 0.16
    dichloromethane 2.64
    cyclohexanone 1.77
    propylene glycol 0.02
    isopropyl acetate 0.65
    DMAc 4.06
    2-ethoxyethanol 0.23
    isopentanol 0.05
    n-heptane 0.03
    ethyl formate 0.23
    1,2-dichloroethane 1.35
    n-hexanol 0.09
    2-methoxyethanol 0.29
    isobutyl acetate 0.69
    tetrachloromethane 0.15
    n-pentyl acetate 1.19
    transcutol 1.57
    n-heptanol 0.11
    ethylbenzene 0.97
    MIBK 0.55
    2-propoxyethanol 0.62
    tert-butanol 0.02
    MTBE 0.2
    2-butoxyethanol 0.53
    propionic acid 0.18
    o-xylene 1.06
    formic acid 0.07
    diethyl ether 0.21
    m-xylene 1.0
    p-xylene 0.8
    chlorobenzene 1.34
    dimethyl carbonate 1.23
    n-octane 0.03
    formamide 0.14
    cyclopentanone 3.6
    2-pentanone 0.5
    anisole 2.25
    cyclopentyl methyl ether 1.76
    gamma-butyrolactone 4.21
    1-methoxy-2-propanol 0.25
    pyridine 2.99
    3-pentanone 0.75
    furfural 4.85
    n-dodecane 0.02
    diethylene glycol 0.27
    diisopropyl ether 0.16
    tert-amyl alcohol 0.06
    acetylacetone 1.52
    n-hexadecane 0.03
    acetophenone 2.61
    methyl propionate 0.82
    isopentyl acetate 1.56
    trichloroethylene 5.81
    n-nonanol 0.14
    cyclohexanol 0.1
    benzyl alcohol 0.62
    2-ethylhexanol 0.21
    isooctanol 0.14
    dipropyl ether 0.61
    1,2-dichlorobenzene 2.06
    ethyl lactate 0.46
    propylene carbonate 2.27
    n-methylformamide 0.28
    2-pentanol 0.04
    n-pentane 0.01
    1-propoxy-2-propanol 0.57
    1-methoxy-2-propyl acetate 3.3
    2-(2-methoxypropoxy) propanol 1.54
    mesitylene 0.61
    ε-caprolactone 2.52
    p-cymene 0.97
    epichlorohydrin 5.1
    1,1,1-trichloroethane 0.75
    2-aminoethanol 0.04
    morpholine-4-carbaldehyde 6.32
    sulfolane 7.21
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 1.64
    n-hexyl acetate 1.09
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 1.0
    sec-butyl acetate 0.8
    tert-butyl acetate 1.3
    decalin 0.09
    glycerin 0.1
    diglyme 2.78
    acrylic acid 0.3
    isopropyl myristate 0.83
    n-butyric acid 0.25
    acetyl acetate 0.76
    di(2-ethylhexyl) phthalate 1.21
    ethyl propionate 0.82
    nitromethane 0.41
    1,2-diethoxyethane 1.31
    benzonitrile 0.68
    trioctyl phosphate 0.52
    1-bromopropane 0.44
    gamma-valerolactone 6.16
    n-decanol 0.11
    triethyl phosphate 1.81
    4-methyl-2-pentanol 0.05
    propionitrile 0.08
    vinylene carbonate 2.49
    1,1,2-trichlorotrifluoroethane 3.75
    DMS 3.41
    cumene 0.73
    2-octanol 0.09
    2-hexanone 0.52
    octyl acetate 0.77
    limonene 0.9
    1,2-dimethoxyethane 0.94
    ethyl orthosilicate 1.75
    tributyl phosphate 0.72
    diacetone alcohol 0.75
    N,N-dimethylaniline 2.14
    acrylonitrile 0.18
    aniline 0.74
    1,3-propanediol 0.06
    bromobenzene 2.27
    dibromomethane 1.08
    1,1,2,2-tetrachloroethane 3.07
    2-methyl-cyclohexyl acetate 2.46
    tetrabutyl urea 1.33
    diisobutyl methanol 0.2
    2-phenylethanol 0.88
    styrene 1.03
    dioctyl adipate 1.97
    dimethyl sulfate 3.46
    ethyl butyrate 1.31
    methyl lactate 0.54
    butyl lactate 0.87
    diethyl carbonate 1.16
    propanediol butyl ether 0.3
    triethyl orthoformate 1.8
    p-tert-butyltoluene 1.0
    methyl 4-tert-butylbenzoate 3.48
    morpholine 1.23
    tert-butylamine 0.02
    n-dodecanol 0.09
    dimethoxymethane 1.16
    ethylene carbonate 1.34
    cyrene 2.82
    2-ethoxyethyl acetate 2.6
    2-ethylhexyl acetate 2.01
    1,2,4-trichlorobenzene 3.93
    4-methylpyridine 2.17
    dibutyl ether 0.41
    2,6-dimethyl-4-heptanol 0.2
    DEF 1.52
    dimethyl isosorbide 7.26
    tetrachloroethylene 2.09
    eugenol 2.46
    triacetin 2.84
    span 80 1.14
    1,4-butanediol 0.02
    1,1-dichloroethane 0.39
    2-methyl-1-pentanol 0.1
    methyl formate 0.3
    2-methyl-1-butanol 0.07
    n-decane 0.04
    butyronitrile 0.07
    3,7-dimethyl-1-octanol 0.16
    1-chlorooctane 0.2
    1-chlorotetradecane 0.11
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.09
    cyclooctane 0.03
    cyclopentanol 0.15
    tetrahydropyran 0.71
    tert-amyl methyl ether 0.44
    2,5,8-trioxanonane 2.55
    1-hexene 0.08
    2-isopropoxyethanol 0.25
    2,2,2-trifluoroethanol 0.12
    methyl butyrate 0.84

    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