(S)-5-Acetoxy-4-methylpentanoic Acid - CAS 1346617-41-1
Catalog: |
BB075532 |
Product Name: |
(S)-5-Acetoxy-4-methylpentanoic Acid |
CAS: |
1346617-41-1 |
Synonyms: |
(S)-5-(Acetyloxy)-4-methylpentanoic Acid |
IUPAC Name: | (4S)-5-acetyloxy-4-methylpentanoic acid |
Description: | The (S)-intermediate in the synthesis of (4R,8R)-4,8-Dimethyldecanal, the pheromone of flour beetles. |
Molecular Weight: | 174.09 |
Molecular Formula: | C8H14O4 |
Canonical SMILES: | CC(CCC(=O)O)COC(=O)C |
InChI: | InChI=1S/C8H14O4/c1-6(3-4-8(10)11)5-12-7(2)9/h6H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1 |
InChI Key: | OCLVCORVKBNFRN-LURJTMIESA-N |
References: | Czeskis, B.A., et al. Mendeleev Communications, 3, 93 (1993),. |
Complexity: | 164 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 174.08920892 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 174.08920892 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 63.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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