Cas no 29246-20-6 (3,4,5,6-Tetrahydro-2,7-benzodioxecine-1,8-dione)
29246-20-6 structure
Product Name:3,4,5,6-Tetrahydro-2,7-benzodioxecine-1,8-dione
CAS No:29246-20-6
MF:C12H12O4
MW:220.221283912659
CID:239402
PubChem ID:22027001
Update Time:2024-02-29
3,4,5,6-Tetrahydro-2,7-benzodioxecine-1,8-dione Chemical and Physical Properties
Names and Identifiers
-
- 2,7-Benzodioxecin-1,8-dione,3,4,5,6-tetrahydro-
- 1,4-Butanediol, cyclic phthalate (8CI)
- Phthalicacid, cyclic tetramethylene ester (8CI)
- Phthalic acid tetramethylene ester
- 3,4,5,6-Tetrahydro-2,7-benzodioxecine-1,8-dione
- 1,2-Benzenedicarboxylic acid, 1,4-butanediyl ester
- 3,4,5,6-tetrahydrobenzo[c][1,6]dioxecine-1,8-dione
-
- Inchi： 1S/C12H12O4/c13-11-9-5-1-2-6-10(9)12(14)16-8-4-3-7-15-11/h1-2,5-6H,3-4,7-8H2
- InChI Key： CAWGQUPKYLTTNX-UHFFFAOYSA-N
- SMILES： O1C(C2C=CC=CC=2C(=O)OCCCC1)=O
Computed Properties
- Exact Mass: 220.074
- Monoisotopic Mass: 220.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 0
- Complexity: 246
- 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
- Topological Polar Surface Area: 52.6
- XLogP3: 2.1
3,4,5,6-Tetrahydro-2,7-benzodioxecine-1,8-dione Related Literature
-
Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
-
Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
-
Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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