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Cas Database

Name	Methyl [6,6]-phenyl-C61-butyrate	EINECS	N/A
CAS No.	160848-22-6	Density	2.567 g/cm³
PSA	26.30000	LogP	18.58890
Solubility	N/A	Melting Point	292 °C
Formula	C₇₂H₁₄O₂	Boiling Point	N/A
Molecular Weight	910.902	Flash Point	N/A
Transport Information	N/A	Appearance	N/A
Safety	24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	PCBM;[6,6]-Phenyl-C61-butyric acid methyl ester;[6,6]PCBM;[60]PCBM;Nanom Spectra E 100;1-(3-Methoxycarbonyl)-propyl-1-phenyl-(6,6)C61;	Article Data	13

Methyl [6,6]-phenyl-C61-butyrate Synthetic route

: <6>-1-(3-(Methoxycarbonyl)propyl)-<5>-1-phenyl<5.6>C61

: 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester

Conditions

Conditions	Yield
In 1,2-dichloro-benzene Heating;	98%

: <6>-1-<3-(Methoxycarbonyl)propyl>-<5>-1-phenyl-<5,6>-C61

: 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester

Conditions

Conditions	Yield
With trifluoroacetic acid In various solvent(s) for 3h; Ambient temperature;	90%

: 99685-96-8, 161105-99-3, 161106-00-9, 111138-12-6, 133318-63-5, 134053-11-5, 134931-35-4, 134931-36-5, 139703-76-7, 145633-27-8, 175414-73-0, 175414-74-1, 175414-75-2, 175519-12-7, 175519-13-8, 175519-14-9, 175519-15-0, 136376-46-0, 144906-37-6, 144906-38-7, 151767-00-9, 152882-97-8, 152882-98-9, 152882-99-0, 153062-34-1, 154171-74-1, 154171-75-2, 154333-99-0, 154334-00-6, 154397-63-4, 154460-59-0, 199456-56-9, 108739-25-9, 120329-57-9, 120329-58-0
fullerene-C60

: 571170-23-5
5-phenyl-5-(p-toluenesulfonylhydrazide)methyl pentanoate

: 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester

Conditions

Conditions	Yield
With pyridine; sodium methylate In 1,2-dichloro-benzene at 180℃; for 1h; Concentration; Microwave irradiation;	65%
With pyridine; sodium methylate In 1,2-dichloro-benzene at 65 - 70℃; for 24h;	35%
Stage #1: 5-phenyl-5-(p-toluenesulfonylhydrazide)methyl pentanoate With pyridine; sodium methylate at 75℃; for 0.25h; Inert atmosphere; Stage #2: fullerene-C60 In 1,2-dichloro-benzene at 180 - 200℃; for 20h; Inert atmosphere;	35%

: 1477519-53-1
dimethyl (5-methoxy-5-oxo-1-phenylpentyl)sulfonium triflate

: 99685-96-8, 161105-99-3, 161106-00-9, 111138-12-6, 133318-63-5, 134053-11-5, 134931-35-4, 134931-36-5, 139703-76-7, 145633-27-8, 175414-73-0, 175414-74-1, 175414-75-2, 175519-12-7, 175519-13-8, 175519-14-9, 175519-15-0, 136376-46-0, 144906-37-6, 144906-38-7, 151767-00-9, 152882-97-8, 152882-98-9, 152882-99-0, 153062-34-1, 154171-74-1, 154171-75-2, 154333-99-0, 154334-00-6, 154397-63-4, 154460-59-0, 199456-56-9, 108739-25-9, 120329-57-9, 120329-58-0
fullerene-C60

: 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In 1,2-dichloro-benzene at 20℃; for 6h; Reagent/catalyst; Solvent; Temperature;	58%

: dimethyl (5-methoxy-5-oxo-1-phenylpentyl)sulfonium tetrafluoroborate

: 99685-96-8, 161105-99-3, 161106-00-9, 111138-12-6, 133318-63-5, 134053-11-5, 134931-35-4, 134931-36-5, 139703-76-7, 145633-27-8, 175414-73-0, 175414-74-1, 175414-75-2, 175519-12-7, 175519-13-8, 175519-14-9, 175519-15-0, 136376-46-0, 144906-37-6, 144906-38-7, 151767-00-9, 152882-97-8, 152882-98-9, 152882-99-0, 153062-34-1, 154171-74-1, 154171-75-2, 154333-99-0, 154334-00-6, 154397-63-4, 154460-59-0, 199456-56-9, 108739-25-9, 120329-57-9, 120329-58-0
fullerene-C60

: 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In 1,2-dichloro-benzene at 20℃; for 6h;	45%

: 1501-04-8
Methyl 4-benzoylbutanoate

: 99685-96-8, 161105-99-3, 161106-00-9, 111138-12-6, 133318-63-5, 134053-11-5, 134931-35-4, 134931-36-5, 139703-76-7, 145633-27-8, 175414-73-0, 175414-74-1, 175414-75-2, 175519-12-7, 175519-13-8, 175519-14-9, 175519-15-0, 136376-46-0, 144906-37-6, 144906-38-7, 151767-00-9, 152882-97-8, 152882-98-9, 152882-99-0, 153062-34-1, 154171-74-1, 154171-75-2, 154333-99-0, 154334-00-6, 154397-63-4, 154460-59-0, 199456-56-9, 108739-25-9, 120329-57-9, 120329-58-0
fullerene-C60

: 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester

Conditions

Conditions	Yield
With 2,2,6,6-tetramethyl-piperidine; toluene-4-sulfonic acid hydrazide In 1,2-dichloro-benzene at 70 - 250℃; Inert atmosphere; Continuous flow reactor;	35%

: 99685-96-8, 161105-99-3, 161106-00-9, 111138-12-6, 133318-63-5, 134053-11-5, 134931-35-4, 134931-36-5, 139703-76-7, 145633-27-8, 175414-73-0, 175414-74-1, 175414-75-2, 175519-12-7, 175519-13-8, 175519-14-9, 175519-15-0, 136376-46-0, 144906-37-6, 144906-38-7, 151767-00-9, 152882-97-8, 152882-98-9, 152882-99-0, 153062-34-1, 154171-74-1, 154171-75-2, 154333-99-0, 154334-00-6, 154397-63-4, 154460-59-0, 199456-56-9, 108739-25-9, 120329-57-9, 120329-58-0
fullerene-C60

: 1-Phenyl-1-(3-(methoxycarbonyl)propyl)diazomethane

A: C84H28O4

B: 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester

Conditions

Conditions	Yield
With 1,2-dichloro-benzene at 180℃; Microwave irradiation; regioselective reaction;

: 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester

: 161196-26-5
[6,6]-phenyl-C61-butyric acid

Conditions

Conditions	Yield
With hydrogenchloride; acetic acid In water; toluene for 36h; Reflux;	100%
With hydrogenchloride In acetic acid; 1,2-dichloro-benzene Heating;	99%
With hydrogenchloride; acetic acid In 1,2-dichloro-benzene for 18h; Reflux;	97.6%

: 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester

: 1332704-95-6
4-([6,6]-phenyl-C61)butanol

Conditions

Conditions	Yield
With diisobutylaluminium hydride	93%
With diisobutylaluminium hydride In dichloromethane at 0 - 20℃; Inert atmosphere;	87%
With diisobutylaluminium hydride In toluene at -78 - 20℃; for 12h;

: 5264-15-3
4-(4-pyridinyl)butan-1-ol

: 160848-22-6
[6,6]-phenyl C61butyric acid methyl ester

: phenyl-C61-butyric acid 4-(4'-pyridinyl)butyl ester

Conditions

Conditions	Yield
With di(n-butyl)tin oxide In 1,2-dichloro-benzene at 80℃; for 168h; Inert atmosphere;	88%

Methyl [6,6]-phenyl-C61-butyrate Specification

The Methyl [6,6]-phenyl-C61-butyrate with CAS registry number of 160848-22-6 is also known as (6,6)-Phenyl-C61 butyrie acid methyl ester. It belongs to product categories of Olde Materials; OTFT/OFET/OPV Materials. In addition, the formula is C₇₂H₁₄O₂ and the molecular weight is 910.88. What's more, its systematic name is called 3'H-Cyclopropa(1,9)(5,6)fullerene-C60-Ih-3'-butanoic acid, 3'-phenyl-, methyl ester.

Physical properties about Methyl [6,6]-phenyl-C61-butyrate are: (1)ACD/LogP: 10.75; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.746; (4)ACD/LogD (pH 7.4): 10.746; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3Å²; (13)Index of Refraction: 3.362; (14)Molar Refractivity: 274.824 cm³; (15)Molar Volume: 354.852 cm³; (16)Surface Tension: 256.872 dyne/cm; (17)Density: 2.567 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: COC(=O)CCCC1(C23C14c5c6c7c8c9c1c%10c%11c%12c%13c%10c%10c9c9c7c5c5c2c2c7c5c9c%10c5c%13c9c%10c%12c%12c%13c%11c%11c1c8c1c6c6c4c4c3c3c2c(c9c57)c2c%10c%12c5c7c%13c%11c1c6c7c4c5c23)c1ccccc1
(2) InChI: InChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-59-52-40-32-23-14-12-13-15-18(14)27-34(32)42-43-35(27)33-24(15)26-22-17(13)20-19-16(12)21-25(23)38(40)46-44-30(21)28(19)36-37-29(20)31(22)45-47-39(26)41(33)53-55(43)64(63(66)54(42)52)67-60(53)58(47)62-51(45)49(37)56-48(36)50(44)61(57(46)59)68(71)65(56)69(62)72(67,70)71/h2-4,6-7H,5,8-9H2,1H3
(3) InChIKey: MCEWYIDBDVPMES-UHFFFAOYSA-N

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