(6,6)-Phenyl-c61butyric acid butyl ester

CAS

571177-66-7

Catalog Number

ACM571177667

Category

Organic & Printed Electronics

Molecular Weight

952.981

Molecular Formula

C₇₅H₂₀O₂

MSDS COA Spec Sheet

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Specification

Synonyms

(6,6)-PHENYL-C61BUTYRIC ACID BUTYL ESTER;1-(3-Butoxycarbonylpropyl)-1-phenyl-[6.6]C61,[60]PCB-C4,PCBB;1-(3-Butoxycarbonylpropyl)-1-phenyl-[6.6]C61;[6,6]-Phenyl-C61 butyric acid butyl ester,1-(3-Butoxycarbonylpropyl)-1-phenyl-[6.6]C61, PCBB, [60]PCB-C4;[60

What is the molecular formula of (6,6)-Phenyl-c61butyric acid butyl ester?

The molecular formula is C75H20O2.

What is the molecular weight of (6,6)-Phenyl-c61butyric acid butyl ester?

The molecular weight is 953.0 g/mol.

When was (6,6)-Phenyl-c61butyric acid butyl ester created?

It was created on November 11, 2015.

When was (6,6)-Phenyl-c61butyric acid butyl ester last modified?

It was last modified on December 2, 2023.

What is the InChI of (6,6)-Phenyl-c61butyric acid butyl ester?

The InChI is InChI=1S/C75H20O2/c1-2-3-12-77-14(76)10-7-11-73(13-8-5-4-6-9-13)74-69-61-53-43-33-25-17-15-16-19-23-21(17)29-37-31(23)41-35-27(19)28-20(16)24-22-18(15)26(25)34-40-30(22)38-32(24)42-36(28)46-45(35)55-49(41)59-51(37)57(47(53)39(29)33)65(69)67(59)71-63(55)64-56(46)50(42)60-52(38)58-48(40)54(44(34)43)62(61)70(74)66(58)68(60)72(64)75(71,73)74/h4-6,8-9H,2-3,7,10-12H2,1H3.

What is the InChIKey of (6,6)-Phenyl-c61butyric acid butyl ester?

The InChIKey is HNCPPCRVHRTKBD-UHFFFAOYSA-N.

What is the canonical SMILES of (6,6)-Phenyl-c61butyric acid butyl ester?

The canonical SMILES is CCCCOC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%10C%10=C1C1=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C%26=C(C7=C9C%11=C%26C%12=C%24C%22=C%13C%20=C%14C%18=C%10%16)C7=C%25C9=C(C4=C76)C4=C2C(=C%17C3=C%15C5=C81)C%19=C%21C4=C%239)C1=CC=CC=C1.

What is the XLogP3-AA value of (6,6)-Phenyl-c61butyric acid butyl ester?

The XLogP3-AA value is 18.

How many hydrogen bond donor counts does (6,6)-Phenyl-c61butyric acid butyl ester have?

It has 0 hydrogen bond donor counts.

How many rotatable bond counts does (6,6)-Phenyl-c61butyric acid butyl ester have?

It has 9 rotatable bond counts.