Cas no 176177-16-5 (Ethanone,1-(3,6-dihydroxy-2-methylphenyl)-)
176177-16-5 structure
Product Name:Ethanone,1-(3,6-dihydroxy-2-methylphenyl)-
CAS No:176177-16-5
MF:C9H10O3
MW:166.173902988434
CID:112263
PubChem ID:10654611
Update Time:2025-04-18
Ethanone,1-(3,6-dihydroxy-2-methylphenyl)- Chemical and Physical Properties
Names and Identifiers
-
- Ethanone,1-(3,6-dihydroxy-2-methylphenyl)-
- Ethanone, 1-(3,6-dihydroxy-2-methylphenyl)- (9CI)
- SCHEMBL2990397
- 176177-16-5
- 1-(3,6-dihydroxy-2-methylphenyl)ethanone
-
- Inchi： 1S/C9H10O3/c1-5-7(11)3-4-8(12)9(5)6(2)10/h3-4,11-12H,1-2H3
- InChI Key： VWYLDCOIBCMQPH-UHFFFAOYSA-N
- SMILES： OC1=CC=C(C(C)=C1C(C)=O)O
Computed Properties
- Exact Mass: 166.063
- Monoisotopic Mass: 166.062994177g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 179
- 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: 1.8
- Topological Polar Surface Area: 57.5?2
Experimental Properties
- PSA: 57.53
Ethanone,1-(3,6-dihydroxy-2-methylphenyl)- Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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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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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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