Cas no 141072-47-1 (2-Furancarboxylic acid,tetrahydro-5-(methoxymethyl)-, (2S-trans)- (9CI))
141072-47-1 structure
Product Name:2-Furancarboxylic acid,tetrahydro-5-(methoxymethyl)-, (2S-trans)- (9CI)
CAS No:141072-47-1
MF:C7H12O4
MW:160.167782783508
CID:101889
Update Time:2024-01-24
2-Furancarboxylic acid,tetrahydro-5-(methoxymethyl)-, (2S-trans)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- 2-Furancarboxylic acid,tetrahydro-5-(methoxymethyl)-, (2S-trans)- (9CI)
- 2-Furancarboxylicacid,tetrahydro-5-(methoxymethyl)-,(2S-trans)-(9CI)
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- Inchi： 1S/C7H12O4/c1-10-4-5-2-3-6(11-5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/t5-,6-/m0/s1
- InChI Key： MNERCPPNWASIDP-WDSKDSINSA-N
- SMILES： O1[C@H](COC)CC[C@H]1C(O)=O
Computed Properties
- Exact Mass: 160.074
- Monoisotopic Mass: 160.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 3
- Complexity: 145
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 55.8A^2
Experimental Properties
- Density: 1.178±0.06 g/cm3(Predicted)
- Boiling Point: 297.2±30.0 °C(Predicted)
- pka: 3.51±0.40(Predicted)
2-Furancarboxylic acid,tetrahydro-5-(methoxymethyl)-, (2S-trans)- (9CI) Related Literature
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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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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