Cas no 116763-06-5 ((aS)-a-methyl-1H-Pyrrole-1-acetic acid methyl ester)
116763-06-5 structure
Product Name:(aS)-a-methyl-1H-Pyrrole-1-acetic acid methyl ester
CAS No:116763-06-5
MF:C8H11NO2
MW:153.178442239761
CID:131371
PubChem ID:45082070
Update Time:2025-04-19
(aS)-a-methyl-1H-Pyrrole-1-acetic acid methyl ester Chemical and Physical Properties
Names and Identifiers
-
- (aS)-a-methyl-1H-Pyrrole-1-acetic acid methyl ester
- 1H-Pyrrole-1-aceticacid, a-methyl-, methyl ester, (aS)-
- 1H-Pyrrole-1-aceticacid,alpha-methyl-,methylester,(S)-(9CI)
- 1H-Pyrrole-1-aceticacid,α-methyl-,methylester,(S)-(9CI)
- (-)-(S)-methyl 2-pyrrol-1-ylpropanoate
- (S)-(+)-methyl 1-methyl-2-oxocyclohexanecarboxylate
- CTK2J2436
- Cyclohexanecarboxylic acid, 1-methyl-2-oxo-, methyl ester, (S)-
- methyl (S)-1-methyl-2-oxocyclohexanecarboxylate
- methyl (S)-2-(1-pyrrolyl)propionate
- 116763-06-5
- methyl (2S)-2-pyrrol-1-ylpropanoate
- (S)-Methyl 2-(1H-pyrrol-1-yl)propanoate
-
- Inchi： 1S/C8H11NO2/c1-7(8(10)11-2)9-5-3-4-6-9/h3-7H,1-2H3/t7-/m0/s1
- InChI Key： VNTMTYITVOQQIR-ZETCQYMHSA-N
- SMILES： O(C)C([C@H](C)N1C=CC=C1)=O
Computed Properties
- Exact Mass: 153.07900
- Monoisotopic Mass: 153.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 3
- Complexity: 141
- 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
- Topological Polar Surface Area: 31.2A^2
- XLogP3: 1.1
Experimental Properties
- PSA: 31.23000
- LogP: 1.22210
(aS)-a-methyl-1H-Pyrrole-1-acetic acid methyl ester Related Literature
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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2. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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