[6,6]-Phenyl-C71-butyric acid methyl ester

CAS Registry Number®

609771-63-3

CAS Name

[6,6]-Phenyl-C71-butyric acid methyl ester

Molecular Formula

C82H14O2

Molecular Mass

1030.99

Cite this Page

[6,6]-Phenyl-C71-butyric acid methyl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=609771-63-3 (retrieved 2024-11-22) (CAS RN: 609771-63-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    25 °C

  • Density (2)

    2.07 g/cm³

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C82H14O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-50-40-33-24-18-12-13-15-17-16-14(12)20-27-22(16)31-32-23(17)28-21(15)30-26(19(13)24)35-41(33)51(50)61-55-45(35)37(30)47-39(28)49-43(32)53-52-42(31)48-38(27)46-36-29(20)25(18)34(40)44(36)54(60)64-58(46)66-56(48)62(52)70-71-63(53)57(49)67-59(47)65(55)73(77(81)69(61)68)75(67)79(71)82(80,81)78(70)74(66)72(64)76/h2-4,6-7H,5,8-9H2,1H3

InChIKey

InChIKey=AZSFNTBGCTUQFX-UHFFFAOYSA-N

SMILES

C(CCC(OC)=O)C1(C23C14C=5C=6C=7C2=C8C9=C3C=%10C=%11C4=C%12C5C=%13C=%14C6C=%15C7C=%16C8=C%17C%18=C9C=%19C%10C=%20C%11C=%21C%12=C%22C%13C=%23C%14C=%24C%15C=%25C%16C%26=C%17C%27=C%18C=%28C%19C=%29C%20C=%30C%21C%22=C%31C%23C=%32C%24C=%33C%25C%26=C%34C%27=C%35C%28C%29C=%36C%30C%31=C%37C%32C%33C%34=C%35C%36%37)C%38=CC=CC=C%38

Canonical SMILES

O=C(OC)CCCC1(C=2C=CC=CC2)C34C5=C6C7=C8C9=C%10C=%11C%12=C%13C%14=C%15C%16=C%17C%13=C%18C%19=C%17C=%20C%21=C%16C%22=C%15C%23=C(C%14%11)C%24=C%10C8=C%25C=%26C%24=C%23C%27=C%22C%28=C%21C%29=C%30C%20C%31=C%19C=%32C%33=C%18C%12=C9C%33=C7C=%34C%32C=%35C%31=C%30C=%36C=%37C%29=C%28C%38=C%27C%26C(=C%38C%37C31C%36C%35C%345)C4=C%256

Other Names for this Substance

  • 3′H-Cyclopropa[8,25][5,6]fullerene-C70-D5h(6)-3′-butanoic acid, 3′-phenyl-, methyl ester
  • PC71BM
  • [70]PCBM
  • ADS 71BFA
  • PC70BM

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