1,3-Dioxolan-2-one, 4-butyl-
- Iupac Name：4-butyl-1,3-dioxolan-2-one
- CAS No.: 66675-43-2
- Molecular Weight：144.17
- Modify Date.: 2024-04-17 07:26
1. Names and Identifiers
- 1.1 Name
- 1,3-Dioxolan-2-one, 4-butyl-
- 1.2 Synonyms
4-Butyl-1,3-dioxolan-2-one 4-Butyl-1,3-dioxolane-2-one 4-N-butyl-1,3-dioxolan-2-one CTK1J4435 DTXSID30560783
- 1.3 CAS No.
- 66675-43-2
- 1.4 CID
- 14475587
- 1.5 Molecular Formula
- C7H12O3 (isomer)
- 1.6 Inchi
- InChI=1S/C7H12O3/c1-2-3-4-6-5-9-7(8)10-6/h6H,2-5H2,1H3
- 1.7 InChIkey
- SDROQGXGPRQQON-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CCCCC1COC(=O)O1
- 1.9 Isomers Smiles
- CCCCC1COC(=O)O1
2. Properties
- 2.1 Density
- 1.045±0.06 g/cm3(Predicted)
- 2.1 Boiling point
- 262.5±9.0 °C(Predicted)
- 2.1 Refractive index
- 1.432 (Predicted)
- 2.1 Flash Point
- 123.3±12.8 °C (Predicted)
- 2.1 PSA
- 35.53000
- 2.1 logP
- 1.71200
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Synthesis Route
66675-43-2Total: 10 Synthesis Route
5. Computational chemical data
- Molecular Weight: 144.17g/mol
- Molecular Formula: C7H12O3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 144.078644241
- Monoisotopic Mass: 144.078644241
- Complexity: 122
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 35.5
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAAAACAAAAAAAAAAAAAAAAAARAAIAAAAgAAAEAAAGAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Recommended Suppliers
-
- Products:Medical Intermediate,Lithium Battery Additive,Organicetc Chemical, Organic Chemical, Paint Chemical and Detergent Chemical etc..
- Tel:0086-0371-55170693
- Email:info@tianfuchem.com
7. Realated Product Infomation
skype
2YRS
