Cas no 64624-87-9 (2-(1-Oxopentyl)-benzoic acid methyl ester)
64624-87-9 structure
Product Name:2-(1-Oxopentyl)-benzoic acid methyl ester
CAS No:64624-87-9
MF:C13H16O3
MW:220.264344215393
CID:2011446
PubChem ID:11085323
Update Time:2025-04-21
2-(1-Oxopentyl)-benzoic acid methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-(1-Oxopentyl)-benzoic acid methyl ester
- 2-Valeryl-benzoesaeure-methylester
- 2-valeryl-benzoic acid methyl ester
- methyl 2-pentanoylbenzoate
- Ligusticumic acid-methylester
- DTXCID70405508
- AKOS023713455
- 64624-87-9
- Benzoic acid, 2-(1-oxopentyl)-, methyl ester
- DTXSID40454689
- SCHEMBL15222156
-
- Inchi： 1S/C13H16O3/c1-3-4-9-12(14)10-7-5-6-8-11(10)13(15)16-2/h5-8H,3-4,9H2,1-2H3
- InChI Key： QTUYJWKFWYJIOM-UHFFFAOYSA-N
- SMILES： CCCCC(C1C(C(OC)=O)=CC=CC=1)=O
Computed Properties
- Exact Mass: 220.109944368Da
- Monoisotopic Mass: 220.109944368Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 248
- 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: 2.8
- Topological Polar Surface Area: 43.4?2
2-(1-Oxopentyl)-benzoic acid methyl ester Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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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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