2,2-Dimethyl-4-pentyn-1-ol - CAS 107540-03-4
Catalog: |
BB067144 |
Product Name: |
2,2-Dimethyl-4-pentyn-1-ol |
CAS: |
107540-03-4 |
Synonyms: |
2,2-Dimethylpent-4-yn-1-ol |
IUPAC Name: | 2,2-dimethylpent-4-yn-1-ol |
Description: | 2,2-Dimethyl-4-pentyn-1-ol is used as a reactant in the preparation of berkelic acid and its analogs as anticancer compounds. |
Molecular Weight: | 112.17 |
Molecular Formula: | C7H12O |
Canonical SMILES: | CC(C)(CC#C)CO |
InChI: | InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h1,8H,5-6H2,2-3H3 |
InChI Key: | JZQWKSNREHAZIT-UHFFFAOYSA-N |
References: | Arto, Tamara, et al. Euro. J. of Org. Chem., 2016(35), 5876-5880 (2016). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 105 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 112.088815002 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 112.088815002 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 20.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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