Cas no 391928-93-1 (2H-Pyran-3(6H)-one, 2-[[(1S)-1-methylheptyl]oxy]-, (2S)-)
![2H-Pyran-3(6H)-one, 2-[[(1S)-1-methylheptyl]oxy]-, (2S)- structure](https://ossimg.kuujia.com/scimg/392000/391928-93-1x500.png)
391928-93-1 structure
Product Name:2H-Pyran-3(6H)-one, 2-[[(1S)-1-methylheptyl]oxy]-, (2S)-
CAS No:391928-93-1
MF:C13H22O3
MW:226.311984539032
CID:1508651
PubChem ID:11117753
Update Time:2025-04-21
2H-Pyran-3(6H)-one, 2-[[(1S)-1-methylheptyl]oxy]-, (2S)- Chemical and Physical Properties
Names and Identifiers
-
- 2H-Pyran-3(6H)-one, 2-[[(1S)-1-methylheptyl]oxy]-, (2S)-
- (6S)-6-[(2S)-octan-2-yl]oxy-2H-pyran-5-one
- DTXSID50455849
- 391928-93-1
-
- Inchi： 1S/C13H22O3/c1-3-4-5-6-8-11(2)16-13-12(14)9-7-10-15-13/h7,9,11,13H,3-6,8,10H2,1-2H3/t11-,13-/m0/s1
- InChI Key： PRISQCAUSGXPIL-AAEUAGOBSA-N
- SMILES： O([C@H]1C(C=CCO1)=O)[C@@H](C)CCCCCC
Computed Properties
- Exact Mass: 226.15696
- Monoisotopic Mass: 226.15689456g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 7
- Complexity: 235
- 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
- XLogP3: 3.3
- Topological Polar Surface Area: 35.5?2
Experimental Properties
- PSA: 35.53
2H-Pyran-3(6H)-one, 2-[[(1S)-1-methylheptyl]oxy]-, (2S)- Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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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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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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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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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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