Cas no 86040-07-5 (Butanal, 3-(phenylmethoxy)-, (R)-)
86040-07-5 structure
Product Name:Butanal, 3-(phenylmethoxy)-, (R)-
CAS No:86040-07-5
MF:C11H14O2
MW:178.227663516998
CID:662691
PubChem ID:10921077
Update Time:2025-04-19
Butanal, 3-(phenylmethoxy)-, (R)- Chemical and Physical Properties
Names and Identifiers
-
- Butanal, 3-(phenylmethoxy)-, (R)-
- 86040-07-5
- DTXSID70448359
-
- Inchi： 1S/C11H14O2/c1-10(7-8-12)13-9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3/t10-/m1/s1
- InChI Key： GXDKPEQSONUTRE-SNVBAGLBSA-N
- SMILES： O(CC1C=CC=CC=1)[C@H](C)CC=O
Computed Properties
- Exact Mass: 178.099379685g/mol
- Monoisotopic Mass: 178.099379685g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 5
- Complexity: 139
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.4
- Topological Polar Surface Area: 26.3?2
Butanal, 3-(phenylmethoxy)-, (R)- Related Literature
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
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