2-Ethyl-5-Methoxybicyclo[2.2.1]Heptane
- Iupac Name：2-ethyl-5-methoxybicyclo[2.2.1]heptane
- CAS No.: 122795-41-9
- Molecular Weight：154.24932
- Modify Date.: 2022-11-23 16:51
1. Names and Identifiers
- 1.1 Name
- 2-Ethyl-5-Methoxybicyclo[2.2.1]Heptane
- 1.2 Synonyms
2-ethyl-5-methoxy-bicyclo[2.2.1]heptan 2-Ethyl-5-methoxybicyclo[2.2.1]heptane 5-ethyl-2-methoxybicyclo[2.2.1]heptane ACMC-20mq8b Bicyclo(2.2.1)heptane, 2-ethyl-5-methoxy- BICYCLO[2.2.1]HEPT,2-ETH-5(OR 6)-METHOXY TRICYCLO[2.2.1.0(2,6)]HEPT 1-ETH-3-METHOXY CTK0I4063 DTXSID8051627 NEOPROXEN NS00023999
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- 1.3 CAS No.
- 122795-41-9
- 1.4 CID
- 19792960
- 1.5 EINECS(EC#)
- 602-893-8
- 1.6 Molecular Formula
- C10H18O (isomer)
- 1.7 Inchi
- InChI=1S/C10H18O/c1-3-7-4-9-5-8(7)6-10(9)11-2/h7-10H,3-6H2,1-2H3
- 1.8 InChIkey
- UNUPWPQAAUTOII-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCC1CC2CC1CC2OC
- 1.10 Isomers Smiles
- CCC1CC2CC1CC2OC
2. Properties
- 2.1 Density
- 0.93
- 2.1 Boiling point
- 195.5°C at 760 mmHg
- 2.1 Refractive index
- 1.468
- 2.1 Flash Point
- 64°C
- 2.1 PSA
- 9.23000
- 2.1 logP
- 2.45750
3. Safety and Handling
- 3.1 Hazard Declaration
- H411
- 3.1 Caution Statement
- P273, P391, P501
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | No signal word. |
| Hazard statement(s) | H411 Toxic to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P273 Avoid release to the environment. |
| Response | P391 Collect spillage. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Other Information
- 5.0 Manufacturing Info
- Bicyclo[2.2.1]heptane, 2-ethyl-5-methoxy-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
6. Computational chemical data
- Molecular Weight: 154.24932g/mol
- Molecular Formula: C10H18O
- Compound Is Canonicalized: True
- XLogP3-AA: 2.6
- Exact Mass: 154.135765193
- Monoisotopic Mass: 154.135765193
- Complexity: 144
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 9.2
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADRSggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAOgAAAAAAAAABAAAYAADAAAYAADAAAAA==
7. Recommended Suppliers
8. Realated Product Infomation
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