Cas no 71672-36-1 (Pentanoic acid,2,2,4-trimethyl-, methyl ester)
71672-36-1 structure
Product Name:Pentanoic acid,2,2,4-trimethyl-, methyl ester
CAS No:71672-36-1
MF:C9H18O2
MW:158.238023281097
CID:573073
PubChem ID:156204
Update Time:2025-04-19
Pentanoic acid,2,2,4-trimethyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanoic acid,2,2,4-trimethyl-, methyl ester
- methyl 2,2,4-trimethylpentanoate
- DTXSID70221902
- F2147-6055
- 71672-36-1
- AKOS038411128
- SCHEMBL13788287
- Pentanoic acid, 2,2,4-trimethyl-, methyl ester
-
- Inchi： 1S/C9H18O2/c1-7(2)6-9(3,4)8(10)11-5/h7H,6H2,1-5H3
- InChI Key： LCWGYENVYPAVPG-UHFFFAOYSA-N
- SMILES： O(C)C(C(C)(C)CC(C)C)=O
Computed Properties
- Exact Mass: 158.13074
- Monoisotopic Mass: 158.130679813g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 4
- Complexity: 137
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 2.7
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Pentanoic acid,2,2,4-trimethyl-, 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
-
Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
-
Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
-
Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
71672-36-1 (Pentanoic acid,2,2,4-trimethyl-, methyl ester) Related Products
- 4630-82-4(Methyl cyclohexanecarboxylate)
- 2177-77-7(Methyl 2-methylvalerate)
- 29412-62-2(dimethyl cubane-1,4-dicarboxylate)
- 94-60-0(Dimethyl Cyclohexane-1,4-dicarboxylate(1,4-Cyclohexanedicarboxylic Dimethyl Ester))
- 711-01-3(1-Adamantanecarboxylic Acid Methyl Ester)
- 868-57-5(DL-2-Methylbutyric Acid Methyl Ester)
- 32980-26-0(4-Methoxy-3,3-dimethyl-4-oxobutanoic acid)
- 1687-29-2(Dimethyl cis-1,2-Cyclohexanedicarboxylate)
- 4630-80-2(Methyl cyclopentanecarboxylate)
- 597-71-7(Pentaerythritol tetraacetate)
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