2-Methoxycyclohexanone - CAS 7429-44-9
Catalog: |
BB035050 |
Product Name: |
2-Methoxycyclohexanone |
CAS: |
7429-44-9 |
Synonyms: |
2-methoxycyclohexan-1-one |
IUPAC Name: | 2-methoxycyclohexan-1-one |
Description: | 2-Methoxycyclohexanone (CAS# 7429-44-9) is a useful reagent in the syntehsis of a catalyst, trans-RuH(η1-BH4)(binap)(1,2-diamine). |
Molecular Weight: | 128.17 |
Molecular Formula: | C7H12O2 |
Canonical SMILES: | COC1CCCCC1=O |
InChI: | InChI=1S/C7H12O2/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3 |
InChI Key: | JYJURPHZXCLFDX-UHFFFAOYSA-N |
MDL: | MFCD00009610 |
LogP: | 1.14450 |
GHS Hazard Statement: | H227 (100%): Combustible liquid [Warning Flammable liquids] |
Precautionary Statement: | P210, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
12659886 | 20030401 | Infrared spectroscopy and theoretical calculations as tools for the conformational analysis of 2-methoxycyclohexanone | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
12047151 | 20020612 | trans-RuH(eta1-BH4)(binap)(1,2-diamine): a catalyst for asymmetric hydrogenation of simple ketones under base-free conditions | Journal of the American Chemical Society |
11429897 | 20010112 | Palladium(II)-catalyzed oxidation of aldehydes and ketones. 1. Carbonylation of ketones with carbon monoxide catalyzed by palladium(II) chloride in methanol | The Journal of organic chemistry |
Complexity: | 110 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 128.083729621 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 128.083729621 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 26.3 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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