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Molecule
Phenyl-C61-Butyric Acid Methyl Ester
CAS: 160848-22-6 · C72H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 160848-22-6
- Molecular Formula
- C72H14O2
- Molecular Mass
- 910.90 g/mol
Identifiers
CAS Registry Number
160848-22-6
SMILES
COC(=O)CCCC1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713
InChI Key
FIGVSQKKPIKBST-UHFFFAOYSA-N
InChI
InChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(71)63(55)65(57)69(61)72(68,70)71/h2-4,6-7H,5,8-9H2,1H3
Names and Synonyms
- Phenyl-C61-Butyric Acid Methyl Ester Synonym
- 3′H-Cyclopropa[1,9][5,6]fullerene-C60-Ih-3′-butanoic acid, 3′-phenyl-, methyl ester Synonym
- 1-[3-(Methoxycarbonyl)propyl]-1-phenyl-(6,6)C61 Synonym
- [6,6]PCBM Synonym
- PCBM Synonym
- [6,6]-Phenyl-C61-butyric acid methyl ester Synonym
- Nanom Spectra E 100 Synonym
- [60]PCBM Synonym
- Methyl [6,6]-phenyl-C61-butyrate Synonym
- E 100 (fullerene) Synonym
- E 100 Synonym
- Nanom Spectra 100H Synonym
- PC60BM Synonym
- Nanom Spectra E 100H Synonym
- E 100H Synonym
- Phenyl-C61-butyric acid methyl ester Synonym
- [6,6′]-Phenyl-C61-butyric acid methyl ester Synonym
- ADS 61BFA Synonym
- Fullerene ([6,6]-phenyl C71-butyric acid methyl ester Synonym
- Nanom Spectra E 102 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 910.90 g/mol | CAS Common Chemistry |
| 910.9019999999995 g/mol | RDKit | |
| 910.902 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CCCC1(C=2C=CC=CC2)C34C5=C6C=7C=8C=9C=%10C=%11C%12=C%13C%14=C%15C%11C%16=C%17C%15=C%18C%19=C%14C=%20C%13=C%21C%22=C%12C%10C%23=C%24C%22=C%25C%21=C%26C%20C=%27C%19=C%28C%18=C%29C%17=C(C7C%169)C5=C%29C%30=C%28C=%31C%27C%26=C%32C%25=C%33C%24=C(C%238)C6=C4C%33=C%32C%31C%3031 | CAS Common Chemistry |
| InChI | InChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(71)63(55)65(57)69(61)72(68,70)71/h2-4,6-7H,5,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FIGVSQKKPIKBST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 292 °C | CAS Common Chemistry |
| Name | Phenyl-C61-butyric acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 74 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 29 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 18.58890000000003 | RDKit |
| 18.5889 | RDKit | |
| Molar Refractivity | 307.85900000000044 cm³/mol | RDKit |
| Ring Count | 34 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0972 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 910.0993796880001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 910.90 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
