Cas no 84696-81-1 (Octanoic acid,3-hydroxy-3,7-dimethyl-, ethyl ester)
84696-81-1 structure
Product Name:Octanoic acid,3-hydroxy-3,7-dimethyl-, ethyl ester
CAS No:84696-81-1
MF:C12H24O3
MW:216.317164421082
CID:728427
PubChem ID:3020061
Update Time:2025-04-19
Octanoic acid,3-hydroxy-3,7-dimethyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Octanoic acid,3-hydroxy-3,7-dimethyl-, ethyl ester
- ethyl 3-hydroxy-3,7-dimethyloctanoate
- EINECS 283-688-7
- NS00059897
- 84696-81-1
- DTXSID601004990
-
- Inchi： 1S/C12H24O3/c1-5-15-11(13)9-12(4,14)8-6-7-10(2)3/h10,14H,5-9H2,1-4H3
- InChI Key： QUSPFYJNPGLTDI-UHFFFAOYSA-N
- SMILES： OC(C)(CC(=O)OCC)CCCC(C)C
Computed Properties
- Exact Mass: 216.172545
- Monoisotopic Mass: 216.172545
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 8
- Complexity: 189
- 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
- Topological Polar Surface Area: 46.5
- XLogP3: 2.6
Experimental Properties
- Density: 0.948
- Boiling Point: 300.7°C at 760 mmHg
- Flash Point: 114.9°C
- Refractive Index: 1.446
Octanoic acid,3-hydroxy-3,7-dimethyl-, ethyl ester Related Literature
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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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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
84696-81-1 (Octanoic acid,3-hydroxy-3,7-dimethyl-, ethyl ester) Related Products
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