Cas no 100613-36-3 (1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)-)
100613-36-3 structure
Product Name:1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)-
CAS No:100613-36-3
MF:C13H16O5
MW:252.263144493103
CID:136815
PubChem ID:12162394
Update Time:2025-04-19
1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)-
- 1-(3,4,5-TRIMETHOXYPHENYL)BUTANE-1,3-DIONE
- 1-(3,4,5-Trimethoxy-phenyl)-butan-1,3-dion
- 1-(3,4,5-trimethoxy-phenyl)-butane-1,3-dione
- ACMC-1BVLE
- AG-D-06053
- CTK3J9130
- T60002
- DTXSID60478923
- 100613-36-3
- AKOS015911004
-
- Inchi： 1S/C13H16O5/c1-8(14)5-10(15)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7H,5H2,1-4H3
- InChI Key： RLECIGKIHMADPU-UHFFFAOYSA-N
- SMILES： O(C)C1C(=CC(C(CC(C)=O)=O)=CC=1OC)OC
Computed Properties
- Exact Mass: 252.09978
- Monoisotopic Mass: 252.09977361g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 18
- Rotatable Bond Count: 6
- Complexity: 288
- 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: 1.4
- Topological Polar Surface Area: 61.8?2
Experimental Properties
- Density: 1.13
- Boiling Point: 370.8°C at 760 mmHg
- Flash Point: 163.6°C
- Refractive Index: 1.499
- PSA: 61.83
- LogP: 1.87420
1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)- Related Literature
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Robert J. Meagher,Anson V. Hatch,Ronald F. Renzi,Anup K. Singh Lab Chip, 2008,8, 2046-2053
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
100613-36-3 (1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)-) Related Products
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