Cas no 12261-99-3 (Cyclohexanone,(1,3-benzodioxol-5-ylmethyl)- (9CI))
12261-99-3 structure
Product Name:Cyclohexanone,(1,3-benzodioxol-5-ylmethyl)- (9CI)
CAS No:12261-99-3
MF:C14H16O3
MW:232.275044441223
CID:208718
PubChem ID:202582
Update Time:2025-04-19
Cyclohexanone,(1,3-benzodioxol-5-ylmethyl)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Cyclohexanone,(1,3-benzodioxol-5-ylmethyl)- (9CI)
- 2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-one
- 2-[(2H-1,3-Benzodioxol-5-yl)methyl]cyclohexan-1-one
- Piperonyl cyclohexanone
- Cyclohexanone, piperonyl-
- DTXSID00924217
- 12261-99-3
-
- Inchi： 1S/C14H16O3/c15-12-4-2-1-3-11(12)7-10-5-6-13-14(8-10)17-9-16-13/h5-6,8,11H,1-4,7,9H2
- InChI Key： OSKIADHYNKFIHB-UHFFFAOYSA-N
- SMILES： O=C1CCCCC1CC1=CC=C2C(=C1)OCO2
Computed Properties
- Exact Mass: 232.10998
- Monoisotopic Mass: 232.11
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 2
- Complexity: 289
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 35.5?2
Experimental Properties
- Density: 1.207
- Boiling Point: 367.9°Cat760mmHg
- Flash Point: 167.7°C
- Refractive Index: 1.569
- PSA: 35.53
Cyclohexanone,(1,3-benzodioxol-5-ylmethyl)- (9CI) Related Literature
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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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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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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