Cas no 153879-99-3 (1-Pentalenecarboxylicacid, 1,3a,4,6a-tetrahydro-, (1R,3aR,6aR)-rel-)
153879-99-3 structure
Product Name:1-Pentalenecarboxylicacid, 1,3a,4,6a-tetrahydro-, (1R,3aR,6aR)-rel-
CAS No:153879-99-3
MF:C9H10O2
MW:150.174502849579
CID:106378
Update Time:2024-01-24
1-Pentalenecarboxylicacid, 1,3a,4,6a-tetrahydro-, (1R,3aR,6aR)-rel- Chemical and Physical Properties
Names and Identifiers
-
- 1-Pentalenecarboxylicacid, 1,3a,4,6a-tetrahydro-, (1R,3aR,6aR)-rel-
- 1-Pentalenecarboxylicacid,1,3a,4,6a-tetrahydro-,(1alpha,3aalpha,6aalpha)-(9CI)
- 1-Pentalenecarboxylic acid, 1,3a,4,6a-tetrahydro-, (1R,3aR,6aR)-rel-
-
- Inchi： 1S/C9H10O2/c10-9(11)8-5-4-6-2-1-3-7(6)8/h1,3-8H,2H2,(H,10,11)/t6-,7-,8-/m1/s1
- InChI Key： WVIOUQUGJMEBBR-BWZBUEFSSA-N
- SMILES： [C@H]1(C(O)=O)[C@@]2([H])[C@]([H])(CC=C2)C=C1
Computed Properties
- Exact Mass: 150.068
- Monoisotopic Mass: 150.068
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 240
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 37.3A^2
Experimental Properties
- Density: 1.233±0.06 g/cm3(Predicted)
- Boiling Point: 307.6±11.0 °C(Predicted)
- pka: 4.17±0.20(Predicted)
1-Pentalenecarboxylicacid, 1,3a,4,6a-tetrahydro-, (1R,3aR,6aR)-rel- 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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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
153879-99-3 (1-Pentalenecarboxylicacid, 1,3a,4,6a-tetrahydro-, (1R,3aR,6aR)-rel-) Related Products
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