β-[(Acetyloxy)methyl]-3-methoxy-benzenebutanenitrile - CAS 1391054-58-2
Catalog: |
BB075432 |
Product Name: |
β-[(Acetyloxy)methyl]-3-methoxy-benzenebutanenitrile |
CAS: |
1391054-58-2 |
Synonyms: |
[2-(Cyanomethyl)-3-(3-methoxyphenyl)propyl] acetate; beta-[(Acetyloxy)methyl]-3-methoxy-benzenebutanenitrile; n-Butyl acetate, 99+%, Extra Dry, AcroSeal? |
IUPAC Name: | [2-(cyanomethyl)-3-(3-methoxyphenyl)propyl] acetate |
Description: | Intermediate in the preparation of rac Enterolactone (E558950). |
Molecular Weight: | 247.29 |
Molecular Formula: | C14H17NO3 |
Canonical SMILES: | CC(=O)OCC(CC#N)CC1=CC(=CC=C1)OC |
InChI: | InChI=1S/C14H17NO3/c1-11(16)18-10-13(6-7-15)8-12-4-3-5-14(9-12)17-2/h3-5,9,13H,6,8,10H2,1-2H3 |
InChI Key: | KZXGRAUCLFBPNH-UHFFFAOYSA-N |
Solubility: | Dichloromethane, Ethyl Acetate, Methanol |
Complexity: | 307 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 247.1208434 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 247.1208434 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 59.3Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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