Cas no 71735-23-4 (Pentanoic acid,2-cyano-2-ethyl-3-methyl-, methyl ester)
71735-23-4 structure
Product Name:Pentanoic acid,2-cyano-2-ethyl-3-methyl-, methyl ester
CAS No:71735-23-4
MF:C10H17NO2
MW:183.24748301506
CID:578960
PubChem ID:3018252
Update Time:2025-04-19
Pentanoic acid,2-cyano-2-ethyl-3-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanoic acid,2-cyano-2-ethyl-3-methyl-, methyl ester
- methyl 2-cyano-2-ethyl-3-methylpentanoate
- methyl 2-cyano-2-ethyl-3-methylvalerate
- NS00061925
- DTXSID20992357
- HU5ZGD55DV
- Pentanoic acid,2-cyano-2-ethyl-3-methyl-,methyl ester
- PENTANOIC ACID, 2-CYANO-2-ETHYL-3-METHYL-, METHYL ESTER
- EINECS 275-935-2
- UNII-HU5ZGD55DV
- 71735-23-4
-
- Inchi： 1S/C10H17NO2/c1-5-8(3)10(6-2,7-11)9(12)13-4/h8H,5-6H2,1-4H3
- InChI Key： ACADKHGAMCGGHY-UHFFFAOYSA-N
- SMILES： O(C)C(C(C#N)(CC)C(C)CC)=O
Computed Properties
- Exact Mass: 183.12601
- Monoisotopic Mass: 183.126
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 5
- Complexity: 228
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 2.6
- Topological Polar Surface Area: 50.1?2
Experimental Properties
- Density: 0.959
- Boiling Point: 217.8°C at 760 mmHg
- Flash Point: 92.1°C
- Refractive Index: 1.436
- PSA: 50.09
Pentanoic acid,2-cyano-2-ethyl-3-methyl-, methyl ester Related Literature
-
Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
-
Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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