Fullerenes

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  • Identifiers

    CAS number
    99685-96-8

    Molecular formula
    C60

    SMILES
    C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 20.13%
    Floral 18.99%
    Fruity 17.8%
    Animal 13.39%
    Musk 9.98%
    Burnt 7.55%
    Metallic 7.46%
    Rose 7.31%
    Dry 6.59%
    Balsamic 6.58%

     

    Flavor
    Bitter 98.54%
    Very strong 10.79%
    Rotten 10.77%
    Indole 10.69%
    Nitrile 10.64%
    Sweet-like 10.55%
    Cedarleaf 10.53%
    Moth ball 10.48%
    Bread crust 10.45%
    Ripe apricot 10.44%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    18.3

    pKa est.
    2.69 (strong acid)

    Molecular weight
    720.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1560°C

    Melting point expt.

    • At 260 K, a first-order phase transition from face-centered cubic crystal structure to a simple cubic structure is observed, accompanied by a lattice contraction. ... At 90 K the molecules rearrange to attain the best global minimum. ... At this temperature, the rotational degrees of freedom are frozen, and the solid structure is designated as a pseudo-face-centered cubic crystal structure. C70 Fullerene is rotationally disordered at room temperature and undergoes a transition to a low-temperature phase.

    Flash point

    • 591.87 ˚C est.

    Solubility expt.

    • Virtually insoluble in acetone, ethers, and alcohols
    • /C60/ is essentially insoluble in polar solvents, sparingly soluble in alkanes. In aromatic solvents and in carbon disulfide appreciable solubilities are observed.
    • Solubility (in mg/mL) of (60)fullerene: n-pentane 0.005; n-hexane 0.043; cyclohexane 0.036; n-decane 0.071; decalins 4.6; dichloromethane 0.26; carbon disulfide 7.9; dichloromethane 0.26; chloroform 0.16; tetrachloromethane 0.32; tetrahydrofuran 0.0; benzene 1.7; toluene 2.8; tetralin 16; benzonitrile 0.41; anisole 5.6; 1,2-dichlorobenzene 27; 1-methylnaphthalene 33; 1-chloronaphthalene 41; acetone 0.001; methanol 0.0
    • The solubility of C70 decreases relative to that of C60 ... roughtly 50% of the values for C60 in toluene, chlorobenzene, 1,2-dichlorobenzene, trichloromethane and hexane. Water solubility is greatly increased by the addition of hydroxyl groups either to the cage (giving fullerenols) or having them present in addends
    • For more Solubility (Complete) data for FULLERENES (6 total), please visit the HSDB record page.

  • Synonyms

    • Fullerene
    • Fullerenes
    • Buckyballs
    • Buckminsterfullerenes
    • RefChem:5620
    • CHEBI:33416
    • DTXSID501336805
    • 99685-96-8
    • Buckminsterfullerene
    • Fullerene-C60
    • Fullerene C60
    • C60 Fullerene
    • Buckyball
    • [5,6]fullerene-C60-Ih
    • Fullerite
    • 131159-39-2
    • [60]fullerene
    • Footballene
    • (C60-Ih)[5,6]fullerene
    • Fullerene 60
    • C60
    • soccerballene
    • Buckminsterfullerene C60
    • Fullerene powder
    • MFCD00151408
    • MFCD00282904
    • (5,6)Fullerene-C60-Ih
    • Fullerene C60 (pure)
    • NP9U26B839
    • Fullerene Extract, C60 (contains ca. 20% C70)
    • Carbon C60
    • (C_{60}-I_{h})[5,6]fullerene
    • C60 Compound
    • Fullerene C60(Purity: 99.95wt%)
    • Fullerene-C??
    • UNII-NP9U26B839
    • CCRIS 9349
    • DTXSID4031772
    • buckminsterfulereno
    • fullerenes C76
    • fullerenes C78
    • fullerenes C84
    • Buckminsterfulleren
    • Carboxyl Fullerene
    • Fullerenes C60
    • 60C
    • [60-Ih]fullerene
    • Fullerene - C60
    • ICOSAHEDRAL C60
    • Polyhydroxylated fullerene
    • Fullerene C60, (pure)
    • FOLLENE-60
    • Fullerene powder, sublimed
    • FOOTBALLENE (C60)
    • Graphitized Carbon Nanofibers
    • Fullerene-C60 (Buckeyballs)
    • Fullerene-C60 >99.5%
    • FULLERENE C60 CLUSTER
    • SCHEMBL136905
    • orb1690098
    • SCHEMBL29353648
    • BUCKMINSTERFULLERENE [MI]
    • CHEBI:33128
    • Fullerene Nanotubes, Multi-Walled
    • Fullerene Nanotubes, Single-Walled
    • [5,?6]?Fullerene-?C60-?Ih
    • Giant Fullerene(Purity: 95.0wt%)
    • Fullerene C60(Purity: 99.5wt%)
    • Fullerene C60(Purity: 99.9wt%)
    • Fullerene C70(Purity: 98.0wt%)
    • Fullerene C70(Purity: 99.0wt%)
    • Fullerene C70(Purity: 99.5wt%)
    • fullerenes C76(Purity: 95.0wt%)
    • fullerenes C76(Purity: 98.0wt%)
    • fullerenes C78(Purity: 95.0wt%)
    • fullerenes C78(Purity: 98.0wt%)
    • fullerenes C84(Purity: 95.0wt%)
    • fullerenes C84(Purity: 98.0wt%)
    • fullerenes C84(Purity: 99.0wt%)
    • Fullerenes C60(Purity: 99.5wt%)
    • AKOS040758507
    • Fullerene powder, 99.9+% C{60}
    • FF16050
    • Fullerenes C60(Purity: 99.9 wt%)
    • DA-53425
    • LS-15519
    • SY078665
    • B1660
    • F1232
    • NS00074083
    • Fullerene powder, sublimed, 99.9+% C{60}
    • D81921
    • 685F968
    • F556447
    • F840978
    • Fullerene - C60, 99.9+% (Buckminsterfullerene)
    • Fullerene - C60, min. 99% (Buckminsterfullerene)
    • Q1075376
    • Fullerene powder, mixed, typically 98% C{60}, 2% C{70}
    • Fullerene C60 (purified by sublimation) [for organic electronics]
    • Fullerene carbon soot (contains 5-8wt% C60/C70 and higher fullerenes)
    • Fullerene powder, mixed refined, typically 70% C{60}, 28% C{70}, higher 2%
    • Fullerene powder, mixed refined, typically 77% C{60}, 22% C{70}, <2% higher
    • 99685-96-8

  • Applications

    Fullerenes (CAS 99685-96-8) are nano-carbon molecules that see real-world use as functional additives across several industries: as nano-lubricant additives to reduce wear and friction; as nanofillers to reinforce polymers and enhance mechanical and thermal properties; as additives in coatings and inks to improve abrasion resistance and environmental durability; studied as antioxidant components in cosmetics/personal care formulations; explored for electronic and optoelectronic applications, including conductive inks and components in organic photovoltaics (OPV) and organic light-emitting devices (OLEDs); and investigated in pharmaceutical research as platforms for drug delivery and imaging, acknowledging that regulatory and formulation limits apply.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.07
    methanol 0.07
    isopropanol 0.04
    water 0.0
    ethyl acetate 0.38
    n-propanol 0.09
    acetone 0.24
    n-butanol 0.08
    acetonitrile 0.05
    DMF 1.91
    toluene 0.76
    isobutanol 0.06
    1,4-dioxane 1.02
    methyl acetate 0.38
    THF 2.62
    2-butanone 0.48
    n-pentanol 0.1
    sec-butanol 0.07
    n-hexane 0.01
    ethylene glycol 0.06
    NMP 4.24
    cyclohexane 0.01
    DMSO 0.62
    n-butyl acetate 0.79
    n-octanol 0.22
    chloroform 1.04
    n-propyl acetate 0.55
    acetic acid 0.23
    dichloromethane 1.03
    cyclohexanone 1.07
    propylene glycol 0.07
    isopropyl acetate 0.51
    DMAc 3.54
    2-ethoxyethanol 0.54
    isopentanol 0.08
    n-heptane 0.02
    ethyl formate 0.28
    1,2-dichloroethane 0.52
    n-hexanol 0.14
    2-methoxyethanol 0.61
    isobutyl acetate 0.57
    tetrachloromethane 0.16
    n-pentyl acetate 1.45
    transcutol 1.81
    n-heptanol 0.24
    ethylbenzene 0.56
    MIBK 0.48
    2-propoxyethanol 1.11
    tert-butanol 0.05
    MTBE 0.16
    2-butoxyethanol 1.08
    propionic acid 0.28
    o-xylene 0.54
    formic acid 0.19
    diethyl ether 0.17
    m-xylene 0.67
    p-xylene 0.5
    chlorobenzene 0.77
    dimethyl carbonate 1.1
    n-octane 0.03
    formamide 0.35
    cyclopentanone 2.29
    2-pentanone 0.48
    anisole 1.37
    cyclopentyl methyl ether 0.97
    gamma-butyrolactone 2.87
    1-methoxy-2-propanol 0.6
    pyridine 2.08
    3-pentanone 0.5
    furfural 3.54
    n-dodecane 0.03
    diethylene glycol 0.57
    diisopropyl ether 0.1
    tert-amyl alcohol 0.09
    acetylacetone 1.07
    n-hexadecane 0.04
    acetophenone 1.98
    methyl propionate 0.68
    isopentyl acetate 0.98
    trichloroethylene 2.62
    n-nonanol 0.3
    cyclohexanol 0.12
    benzyl alcohol 0.81
    2-ethylhexanol 0.21
    isooctanol 0.24
    dipropyl ether 0.49
    1,2-dichlorobenzene 1.02
    ethyl lactate 0.66
    propylene carbonate 1.66
    n-methylformamide 0.53
    2-pentanol 0.07
    n-pentane 0.01
    1-propoxy-2-propanol 1.02
    1-methoxy-2-propyl acetate 2.3
    2-(2-methoxypropoxy) propanol 1.63
    mesitylene 0.37
    ε-caprolactone 1.56
    p-cymene 0.61
    epichlorohydrin 3.15
    1,1,1-trichloroethane 0.45
    2-aminoethanol 0.11
    morpholine-4-carbaldehyde 4.11
    sulfolane 5.07
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 0.89
    n-hexyl acetate 1.2
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 1.4
    sec-butyl acetate 0.61
    tert-butyl acetate 0.84
    decalin 0.03
    glycerin 0.26
    diglyme 2.72
    acrylic acid 0.46
    isopropyl myristate 0.86
    n-butyric acid 0.33
    acetyl acetate 0.49
    di(2-ethylhexyl) phthalate 1.12
    ethyl propionate 0.66
    nitromethane 0.54
    1,2-diethoxyethane 1.38
    benzonitrile 0.68
    trioctyl phosphate 0.68
    1-bromopropane 0.19
    gamma-valerolactone 4.46
    n-decanol 0.23
    triethyl phosphate 1.02
    4-methyl-2-pentanol 0.08
    propionitrile 0.12
    vinylene carbonate 1.95
    1,1,2-trichlorotrifluoroethane 3.35
    DMS 2.19
    cumene 0.39
    2-octanol 0.22
    2-hexanone 0.52
    octyl acetate 0.86
    limonene 0.47
    1,2-dimethoxyethane 1.2
    ethyl orthosilicate 1.01
    tributyl phosphate 0.74
    diacetone alcohol 0.9
    N,N-dimethylaniline 1.39
    acrylonitrile 0.26
    aniline 0.74
    1,3-propanediol 0.16
    bromobenzene 0.97
    dibromomethane 0.44
    1,1,2,2-tetrachloroethane 1.73
    2-methyl-cyclohexyl acetate 1.34
    tetrabutyl urea 1.5
    diisobutyl methanol 0.21
    2-phenylethanol 0.97
    styrene 0.59
    dioctyl adipate 1.48
    dimethyl sulfate 2.72
    ethyl butyrate 0.89
    methyl lactate 0.85
    butyl lactate 1.39
    diethyl carbonate 0.74
    propanediol butyl ether 0.75
    triethyl orthoformate 1.16
    p-tert-butyltoluene 0.61
    methyl 4-tert-butylbenzoate 3.18
    morpholine 1.08
    tert-butylamine 0.03
    n-dodecanol 0.18
    dimethoxymethane 1.25
    ethylene carbonate 1.1
    cyrene 2.92
    2-ethoxyethyl acetate 2.65
    2-ethylhexyl acetate 1.08
    1,2,4-trichlorobenzene 1.69
    4-methylpyridine 1.51
    dibutyl ether 0.48
    2,6-dimethyl-4-heptanol 0.21
    DEF 1.08
    dimethyl isosorbide 4.94
    tetrachloroethylene 1.26
    eugenol 2.65
    triacetin 2.4
    span 80 1.52
    1,4-butanediol 0.08
    1,1-dichloroethane 0.26
    2-methyl-1-pentanol 0.13
    methyl formate 0.5
    2-methyl-1-butanol 0.1
    n-decane 0.05
    butyronitrile 0.11
    3,7-dimethyl-1-octanol 0.25
    1-chlorooctane 0.23
    1-chlorotetradecane 0.13
    n-nonane 0.04
    undecane 0.04
    tert-butylcyclohexane 0.03
    cyclooctane 0.01
    cyclopentanol 0.19
    tetrahydropyran 0.45
    tert-amyl methyl ether 0.28
    2,5,8-trioxanonane 2.37
    1-hexene 0.06
    2-isopropoxyethanol 0.52
    2,2,2-trifluoroethanol 0.29
    methyl butyrate 0.69

    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