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Molecule
Buckminsterfullerene
CAS: 99685-96-8 · C60
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99685-96-8
- Molecular Formula
- C60
- Molecular Mass
- 720.66 g/mol
Identifiers
CAS Registry Number
99685-96-8
SMILES
c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41
InChI Key
XMWRBQBLMFGWIX-UHFFFAOYSA-N
InChI
InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59
Names and Synonyms
- Buckminsterfullerene Common Name
- [60]Fullerene Synonym
- [5,6]Fullerene-C60-Ih Synonym
- Footballene Synonym
- Soccerballene Synonym
- Footballene (C60) Synonym
- Icosahedral C60 Synonym
- Carbon (C60) Synonym
- Follene-60 Synonym
- Buckyball Synonym
- Fullerene Synonym
- Carbon (C60) fullerene Synonym
- Carbon, mol. (C60) Synonym
- Carbon (C60) mol. Synonym
- Buckminsterfullerene Synonym
- Buckminsterfullerene (C60) Synonym
- [5,6]Fullerene C60 Synonym
- Carbon cluster (C60) Synonym
- Fullerene C60 cluster Synonym
- Fullerene-C60 Synonym
- C60 Fullerene Synonym
- Fullerene-60 Synonym
- Nanom Purple Synonym
- Nanom Purple N 60S Synonym
- Nano-C60 Synonym
- Nanom Purple ST Synonym
- Nanom Purple ST-A Synonym
- Nanom Purple SU Synonym
- Tris-PC61BOE Synonym
- XFC 01 Synonym
- TNC 6098 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 720.66 g/mol | CAS Common Chemistry |
| 720.6599999999999 g/mol | RDKit | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.65 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Buckminsterfullerene | CAS Common Chemistry |
| Canonical SMILES | C=12C3=C4C=5C1C6=C7C=8C2=C9C%10=C3C=%11C%12=C4C%13=C%14C5C%15=C6C%16=C7C%17=C%18C8C9=C%19C%20=C%10C%11C%21=C%22C%12=C%13C%23=C%24C%14=C%15C%25=C%16C%26=C%17C=%27C%18=C%19C=%28C%20=C%21C=%29C%22=C%23C%30=C%24C%25=C%26C=%31C%27C%28C%29C%30%31 | CAS Common Chemistry |
| InChI | InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59 | CAS Common Chemistry |
| InChI Key | InChIKey=XMWRBQBLMFGWIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fullerene-C60 | CAS Common Chemistry |
| Buckminsterfullerene | CAS Common Chemistry | |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 32 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 17.73000000000001 | RDKit |
| 17.73 | RDKit | |
| Molar Refractivity | 260.76000000000016 cm³/mol | RDKit |
| Ring Count | 32 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 720.0 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 720.66 g/mol; density = 1.650 g/mL. Edit any field — others recompute live.
