Cas no 111219-05-7 (2,7(1H,3H)-Naphthalenedione, hexahydro-4a-(hydroxymethyl)-, trans-)
111219-05-7 structure
Product Name:2,7(1H,3H)-Naphthalenedione, hexahydro-4a-(hydroxymethyl)-, trans-
CAS No:111219-05-7
MF:C11H16O3
MW:196.242943763733
CID:1196681
PubChem ID:13950345
Update Time:2025-04-20
2,7(1H,3H)-Naphthalenedione, hexahydro-4a-(hydroxymethyl)-, trans- Chemical and Physical Properties
Names and Identifiers
-
- 2,7(1H,3H)-Naphthalenedione, hexahydro-4a-(hydroxymethyl)-, trans-
- 4a-(hydroxymethyl)-3,4,5,6,8,8a-hexahydro-1H-naphthalene-2,7-dione
- 111219-05-7
- DTXSID20553109
- 4a-(Hydroxymethyl)hexahydronaphthalene-2,7(1H,3H)-dione
-
- Inchi： 1S/C11H16O3/c12-7-11-3-1-9(13)5-8(11)6-10(14)2-4-11/h8,12H,1-7H2
- InChI Key： YUCXGPJBEBIQBF-UHFFFAOYSA-N
- SMILES： OCC12CCC(CC1CC(CC2)=O)=O
Computed Properties
- Exact Mass: 196.10998
- Monoisotopic Mass: 196.109944368g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 248
- 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: -0.5
- Topological Polar Surface Area: 54.4?2
Experimental Properties
- PSA: 54.37
2,7(1H,3H)-Naphthalenedione, hexahydro-4a-(hydroxymethyl)-, trans- Related Literature
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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