6-Oxoheptanoic acid - CAS 3128-07-2
Catalog: |
BB020858 |
Product Name: |
6-Oxoheptanoic acid |
CAS: |
3128-07-2 |
Synonyms: |
6-oxoheptanoic acid |
IUPAC Name: | 6-oxoheptanoic acid |
Description: | 6-Oxoheptanoic acid (CAS# 3128-07-2) is used as a reagent to study the various metabolic pathways of 4-hydroxypentanoate and Levulinate. 5-Acetylvaleric Acid is also used as a reagent to synthesize new penicillins containing keto acids as side chains. |
Molecular Weight: | 144.17 |
Molecular Formula: | C7H12O3 |
Canonical SMILES: | CC(=O)CCCCC(=O)O |
InChI: | InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10) |
InChI Key: | IZOQMUVIDMLRDC-UHFFFAOYSA-N |
Boiling Point: | 138 ℃ (1.5 torr) |
Melting Point: | 34-140 ℃ |
Purity: | 95 % |
Density: | 1.059 g/cm3 |
MDL: | MFCD00051479 |
LogP: | 1.22040 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
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Complexity: | 129 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 144.078644241 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 144.078644241 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 54.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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