Cas no 56750-98-2 ( )
structure
Product Name:
CAS No:56750-98-2
MF:C16H20O3
MW:260.328205108643
CID:945911
PubChem ID:6103129
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- (E)-1-(1,3-benzodioxol-5-yl)non-1-en-3-one
- AC1O0VFV
- NSC267587
- NSC-267587
- DTXSID40422020
- 56750-98-2
-
-
- Inchi： 1S/C16H20O3/c1-2-3-4-5-6-14(17)9-7-13-8-10-15-16(11-13)19-12-18-15/h7-11H,2-6,12H2,1H3/b9-7+
- InChI Key： PJPGDSMGAMXPEF-VQHVLOKHSA-N
- SMILES： O1COC2C=CC(=CC1=2)/C=C/C(CCCCCC)=O
Computed Properties
- Exact Mass: 260.1413
- Monoisotopic Mass: 260.141
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 19
- Rotatable Bond Count: 7
- Complexity: 311
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.7
- Topological Polar Surface Area: 35.5A^2
Experimental Properties
- Density: 1.094
- Boiling Point: 397.5°C at 760 mmHg
- Flash Point: 185.8°C
- Refractive Index: 1.553
- PSA: 35.53
- LogP: 3.96800
Related Literature
-
Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
-
Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
-
Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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