Cas no 96753-31-0 (Benzoic acid, 4-[(4-methylhexyl)oxy]-, 4-(heptyloxy)phenyl ester)
![Benzoic acid, 4-[(4-methylhexyl)oxy]-, 4-(heptyloxy)phenyl ester structure](https://ossimg.kuujia.com/scimg/97000/96753-31-0x500.png)
96753-31-0 structure
Product Name:Benzoic acid, 4-[(4-methylhexyl)oxy]-, 4-(heptyloxy)phenyl ester
CAS No:96753-31-0
MF:C27H38O4
MW:426.588228702545
CID:2820097
Update Time:2023-08-07
Benzoic acid, 4-[(4-methylhexyl)oxy]-, 4-(heptyloxy)phenyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 4-[(4-methylhexyl)oxy]-, 4-(heptyloxy)phenyl ester
- 4-(HEPTYLOXY)PHENYL 4-[(4-METHYLHEXYL)OXY]BENZOATE
-
- Inchi： 1S/C27H38O4/c1-4-6-7-8-9-20-29-25-16-18-26(19-17-25)31-27(28)23-12-14-24(15-13-23)30-21-10-11-22(3)5-2/h12-19,22H,4-11,20-21H2,1-3H3
- InChI Key： NBRIGLFWSJXOFM-UHFFFAOYSA-N
- SMILES： O(C1C=CC(C(=O)OC2C=CC(=CC=2)OCCCCCCC)=CC=1)CCCC(C)CC
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 31
- Rotatable Bond Count: 16
- Complexity: 450
- XLogP3: 8.7
- Topological Polar Surface Area: 44.8
Benzoic acid, 4-[(4-methylhexyl)oxy]-, 4-(heptyloxy)phenyl ester Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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