Cas no 5859-33-6 (Butanedioic acid, (phenylmethyl)-, diheptyl ester)
5859-33-6 structure
Product Name:Butanedioic acid, (phenylmethyl)-, diheptyl ester
CAS No:5859-33-6
MF:C25H40O4
MW:404.582708358765
CID:341558
PubChem ID:71443454
Update Time:2025-04-19
Butanedioic acid, (phenylmethyl)-, diheptyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanedioic acid, (phenylmethyl)-, diheptyl ester
- diheptyl 2-benzylbutanedioate
- DTXSID10852279
- 5859-33-6
-
- Inchi： 1S/C25H40O4/c1-3-5-7-9-14-18-28-24(26)21-23(20-22-16-12-11-13-17-22)25(27)29-19-15-10-8-6-4-2/h11-13,16-17,23H,3-10,14-15,18-21H2,1-2H3
- InChI Key： HOMFKKYLNJFMIC-UHFFFAOYSA-N
- SMILES： O(C(C(CC(=O)OCCCCCCC)CC1C=CC=CC=1)=O)CCCCCCC
Computed Properties
- Exact Mass: 404.2928
- Monoisotopic Mass: 404.29265975g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 29
- Rotatable Bond Count: 19
- Complexity: 415
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 7.6
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- PSA: 52.6
Butanedioic acid, (phenylmethyl)-, diheptyl ester Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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