Cas no 4654-16-4 (1,3-Benzenedicarboxylic acid, dipentyl ester)
4654-16-4 structure
Product Name:1,3-Benzenedicarboxylic acid, dipentyl ester
CAS No:4654-16-4
MF:C18H26O4
MW:306.396646022797
CID:2828283
PubChem ID:525131
Update Time:2025-04-21
1,3-Benzenedicarboxylic acid, dipentyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4654-16-4
- SCHEMBL3870306
- dipentyl isophthalate
- DTXSID70335417
- 1,3-Benzenedicarboxylic acid, dipentyl ester
- KHVWJDHBKQEWMR-UHFFFAOYSA-N
-
- Inchi： 1S/C18H26O4/c1-3-5-7-12-21-17(19)15-10-9-11-16(14-15)18(20)22-13-8-6-4-2/h9-11,14H,3-8,12-13H2,1-2H3
- InChI Key： KHVWJDHBKQEWMR-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC=C(C=1)C(=O)OCCCCC)=O)CCCCC
Computed Properties
- Exact Mass: 306.18310931g/mol
- Monoisotopic Mass: 306.18310931g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 22
- Rotatable Bond Count: 12
- Complexity: 297
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 6.6
- Topological Polar Surface Area: 52.6?2
1,3-Benzenedicarboxylic acid, dipentyl ester Related Literature
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
-
R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
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