Phenyl-C61-butyric acid methyl ester

C72H14O2CAS 160848-22-6910.90 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C72H14O2
Molar mass
910.90 g/mol
Exact mass
910.0994 Da
Density
1.5 g/mL
Melting point
292 °C
logP
18.59Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS 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
InChIKey
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
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C72H15O2 911.1067
[M + Na]+
[M + Na]+ Calcd for C72H14NaO2 933.0886
[M − H]−
[M − H]− Calcd for C72H13O2 909.0921
Elemental analysis
Anal. Calcd for C72H14O2: C, 94.94; H, 1.55.

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Names and synonyms

18 names · show all
  • 3′H-Cyclopropa[1,9][5,6]fullerene-C60-Ih-3′-butanoic acid, 3′-phenyl-, methyl ester
  • 1-[3-(Methoxycarbonyl)propyl]-1-phenyl-(6,6)C61
  • [6,6]PCBM
  • PCBM
  • [6,6]-Phenyl-C61-butyric acid methyl ester
  • Nanom spectra E 100
  • [60]PCBM
  • Methyl [6,6]-phenyl-C61-butyrate
  • E 100 (Fullerene)
  • E 100
  • Nanom spectra 100H
  • PC60BM
  • Nanom spectra E 100H
  • E 100H
  • [6,6′]-Phenyl-C61-butyric acid methyl ester
  • ADS 61BFA
  • Fullerene ([6,6]-phenyl C71-butyric acid methyl ester
  • Nanom spectra E 102

Work with Phenyl-C61-butyric acid methyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 3-phenylpropionate103-25-343 % similar Methyl 3-benzoylpropionate25333-24-841 % similar N-(3-Methoxy-3-oxopropyl)-N-phenyl-β-alanine methyl ester53733-94-140 % similar Dimethyl glutarate1119-40-039 % similar Methyl phenylacetate101-41-738 % similar Dimethyladipate627-93-038 % similar Dimethyl sebacate106-79-637 % similar Dimethyl octadecanedioate1472-93-137 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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