Cas no 16217-27-9 (Propanoic acid, 2-methyl-3-(propylamino)-, methyl ester)
16217-27-9 structure
Product Name:Propanoic acid, 2-methyl-3-(propylamino)-, methyl ester
CAS No:16217-27-9
MF:C8H17NO2
MW:159.2260825634
CID:1341899
PubChem ID:43398313
Update Time:2025-04-20
Propanoic acid, 2-methyl-3-(propylamino)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Propanoic acid, 2-methyl-3-(propylamino)-, methyl ester
- methyl 2-methyl-3-(propylamino)propanoate
- AKOS008959762
- DTXSID10655984
- 16217-27-9
-
- Inchi： 1S/C8H17NO2/c1-4-5-9-6-7(2)8(10)11-3/h7,9H,4-6H2,1-3H3
- InChI Key： LJTJSUXZUGFCJE-UHFFFAOYSA-N
- SMILES： O(C)C(C(C)CNCCC)=O
Computed Properties
- Exact Mass: 159.12601
- Monoisotopic Mass: 159.125928785g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 6
- Complexity: 115
- 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: 1.1
- Topological Polar Surface Area: 38.3?2
Experimental Properties
- PSA: 38.33
Propanoic acid, 2-methyl-3-(propylamino)-, methyl ester Related Literature
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Raktani Bikshapathi,Sai Prathima Parvathaneni,Vaidya Jayathirtha Rao Green Chem., 2017,19, 4446-4450
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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