Phenyl-C61-butyric acid methyl ester

CAS Registry Number®

160848-22-6
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CAS Name

Phenyl-C61-butyric acid methyl ester

Molecular Formula

C72H14O2

Molecular Mass

910.88

Cite this Page

Phenyl-C61-butyric acid methyl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=160848-22-6 (retrieved 2024-04-20) (CAS RN: 160848-22-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    292 °C

  • Density (2)

    1.5 g/cm³

Source(s)

Other Names and Identifiers

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

InChIKey

InChIKey=FIGVSQKKPIKBST-UHFFFAOYSA-N

SMILES

C(CCC(OC)=O)C1(C23C14C=5C=6C=7C2=C8C9=C3C=%10C=%11C4=C%12C5C%13=C%14C6C=%15C7C%16=C8C=%17C%18=C9C=%19C%10C=%20C%11C=%21C%12=C%22C%13=C%23C%14=C%24C%15C%25=C%16C%17C=%26C%27=C%18C%19C=%28C%20C=%29C%21C%22=C%30C%23=C%31C%24=C%25C%26C%32=C%27C%28C%29C%30=C%31%32)C%33=CC=CC=C%33

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

Other Names for this Substance

  • 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

View All

Deleted or Replaced CAS Registry Numbers

1442463-10-6, 1442463-14-0

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