Cas no 6946-11-8 (Butanoic acid,2-oxo-1,3-propanediyl ester (9CI))
6946-11-8 structure
Product Name:Butanoic acid,2-oxo-1,3-propanediyl ester (9CI)
CAS No:6946-11-8
MF:C11H18O5
MW:230.257624149323
CID:526284
PubChem ID:243419
Update Time:2025-04-19
Butanoic acid,2-oxo-1,3-propanediyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,2-oxo-1,3-propanediyl ester (9CI)
- 2-Oxopropandioldibutyrat; (3-butanoyloxy-2-oxopropyl)butanoate; NSC53176; 2-oxopropane-1,3-diyl dibutanoate; AR-1E4695; AC1L6BIS; CTK5C9965; AC1Q62PU;
- (3-butanoyloxy-2-oxopropyl)butanoate
- DTXSID00287894
- NSC-53176
- (3-butanoyloxy-2-oxopropyl) butanoate
- SCHEMBL7865303
- NSC53176
- 6946-11-8
-
- Inchi： 1S/C11H18O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h3-8H2,1-2H3
- InChI Key： BVOCOZMZTNNNDX-UHFFFAOYSA-N
- SMILES： O(C(CCC)=O)CC(COC(CCC)=O)=O
Computed Properties
- Exact Mass: 230.11544
- Monoisotopic Mass: 230.11542367g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 10
- Complexity: 223
- 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
- XLogP3: 1.4
- Topological Polar Surface Area: 69.7?2
Experimental Properties
- PSA: 69.67
- LogP: 1.24210
Butanoic acid,2-oxo-1,3-propanediyl ester (9CI) Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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