ethyl 1-methylbicyclo[2.2.1]heptane-2-carboxylate
- Iupac Name：ethyl 4-methylbicyclo[2.2.1]heptane-3-carboxylate
- CAS No.: 80916-48-9
- Molecular Weight：182.263
- Modify Date.: 2022-11-29 05:23
1. Names and Identifiers
- 1.1 Name
- ethyl 1-methylbicyclo[2.2.1]heptane-2-carboxylate
- 1.2 Synonyms
1-methylbicyclo[2.2.1]heptane-2-carboxylic acid ethyl ester Bicyclo[2.2.1]heptane-2-carboxylic acid, 1-methyl-, ethyl ester CTK5E8309 einecs 279-626-3 ethyl 1-methylbicyclo(2.2.1)heptane-2-carboxylate Ethyl 1-methylnorbornane-2-carboxylate ethyl1-methylbicyclo[2.2.1]heptane-2-carboxylate OR046082
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- 1.3 CAS No.
- 80916-48-9
- 1.4 CID
- 44147682
- 1.5 EINECS(EC#)
- 279-626-3
- 1.6 Molecular Formula
- C11H18O2 (isomer)
- 1.7 Inchi
- InChI=1S/C11H18O2/c1-3-13-10(12)9-6-8-4-5-11(9,2)7-8/h8-9H,3-7H2,1-2H3
- 1.8 InChIkey
- BQWABSSMSUOVEE-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCOC(=O)C1CC2CCC1(C2)C
- 1.10 Isomers Smiles
- CCOC(=O)C1CC2CCC1(C2)C
2. Properties
- 2.1 Density
- 1.046
- 2.1 Boiling point
- 220.4°C at 760 mmHg
- 2.1 Refractive index
- 1.492
- 2.1 Flash Point
- 84.8°C
- 2.1 PSA
- 26.30000
- 2.1 logP
- 2.37580
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. Computational chemical data
- Molecular Weight: 182.263g/mol
- Molecular Formula: C11H18O2
- Compound Is Canonicalized: True
- XLogP3-AA: 2.9
- Exact Mass: 182.130679813
- Monoisotopic Mass: 182.130679813
- Complexity: 224
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- Heavy Atom Count: 13
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 3
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyPCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==
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6. Realated Product Infomation
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