Cas no 245332-16-5 (Heptanoic acid, 3-methyl-2-oxo-, methyl ester)
245332-16-5 structure
Product Name:Heptanoic acid, 3-methyl-2-oxo-, methyl ester
CAS No:245332-16-5
MF:C9H16O3
MW:172.221543312073
CID:1417707
PubChem ID:19744192
Update Time:2025-04-20
Heptanoic acid, 3-methyl-2-oxo-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Heptanoic acid, 3-methyl-2-oxo-, methyl ester
- DB-119398
- 245332-16-5
- SCHEMBL7383017
-
- Inchi： 1S/C9H16O3/c1-4-5-6-7(2)8(10)9(11)12-3/h7H,4-6H2,1-3H3
- InChI Key： OZNPFISACGFSRP-UHFFFAOYSA-N
- SMILES： O=C(C(=O)OC)C(C)CCCC
Computed Properties
- Exact Mass: 172.10998
- Monoisotopic Mass: 172.109944368g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 6
- Complexity: 163
- 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: 2.5
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Heptanoic acid, 3-methyl-2-oxo-, methyl ester Related Literature
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
245332-16-5 (Heptanoic acid, 3-methyl-2-oxo-, methyl ester) Related Products
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- 3682-43-7(Methyl 4-methyl-2-oxopentanoate)
- 20201-24-5(ethyl 3-methyl-2-oxobutanoate)
- 13192-04-6(Dimethyl 2-Ketoglutaconate)
- 62783-63-5(Methyl 2-cyclohexyl-2-oxoacetate)
- 13275-31-5(Ethyl 2-cyclohexyl-2-oxoacetate)
- 26516-27-8(3-Methyl-2-oxo-valeric Acid Ethyl Ester)
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- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
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