4-ETHYNYL-2,6-DIMETHYL-4-HEPTANOL
- Iupac Name：4-ethynyl-2,6-dimethylheptan-4-ol
- CAS No.: 10562-68-2
- Molecular Weight：168.27
- Modify Date.: 2023-03-06 13:01
1. Names and Identifiers
- 1.1 Name
- 4-ETHYNYL-2,6-DIMETHYL-4-HEPTANOL
- 1.2 Synonyms
3-isobutyl-5-methyl-1-hexyn-3-ol 4-ETHYNYL-2,6-DIMETHYL-4-HEPTANOL 4-ETHYNYL-2,6-DIMETHYLHEPTAN-4-OL 4-Heptanol, 4-ethynyl-2,6-dimethyl- ethynyl diisobutyl carbinol Ethynyl diisobutyl carbinol~3-Isobutyl-5-methyl-1-hexyn-3-ol MFCD00041605
- 1.3 CAS No.
- 10562-68-2
- 1.4 CID
- 7010451
- 1.5 EINECS(EC#)
- 808-408-8
- 1.6 Molecular Formula
- C11H20O (isomer)
- 1.7 Inchi
- InChI=1S/C11H20O/c1-6-11(12,7-9(2)3)8-10(4)5/h1,9-10,12H,7-8H2,2-5H3
- 1.8 InChIkey
- CSNWKQHTZXPWJS-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(C)CC(CC(C)C)(C#C)O
- 1.10 Isomers Smiles
- CC(C)CC(CC(C)C)(C#C)O
2. Properties
- 2.1 Density
- 0.875
- 2.1 Boiling point
- 83-84°C 18mm
- 2.1 Refractive index
- 1.4420
- 2.1 Flash Point
- 83-84°C/18mm
- 2.1 Precise Quality
- 168.15100
- 2.1 PSA
- 20.23000
- 2.1 logP
- 2.44290
- 2.1 Storage
- Ambient temperatures.
- 2.2 pKa
- 13.34±0.29(Predicted)
3. Safety and Handling
- 3.1 Hazard Codes
- N
- 3.1 Risk Statements
- 51/53
- 3.1 Safety Statements
- S24/25
- 3.1 RIDADR
- UN 3077 9 / PGIII
- 3.1 WGK Germany
- 3
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. Synthesis Route
10562-68-2Total: 3 Synthesis Route
8. Computational chemical data
- Molecular Weight: 168.27g/mol
- Molecular Formula: C11H20O
- Compound Is Canonicalized: True
- XLogP3-AA: 2.9
- Exact Mass: 168.151415257
- Monoisotopic Mass: 168.151415257
- Complexity: 161
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 20.2
- Heavy Atom Count: 12
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgBAGAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAEAgEAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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10. Realated Product Infomation
skype
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