4-Hydroxy-5-methyl-4-cyclopentene-1,3-dione monohydrate - CAS 179990-31-9
Catalog: |
BB013630 |
Product Name: |
4-Hydroxy-5-methyl-4-cyclopentene-1,3-dione monohydrate |
CAS: |
179990-31-9 |
Synonyms: |
4-hydroxy-5-methylcyclopent-4-ene-1,3-dione;hydrate |
IUPAC Name: | 4-hydroxy-5-methylcyclopent-4-ene-1,3-dione;hydrate |
Description: | 4-Hydroxy-5-methyl-4-cyclopentene-1,3-dione monohydrate (CAS# 179990-31-9 ) is a useful research chemical. |
Molecular Weight: | 144.13 |
Molecular Formula: | C6H6O3 · H2O |
Canonical SMILES: | CC1=C(C(=O)CC1=O)O.O |
InChI: | InChI=1S/C6H6O3.H2O/c1-3-4(7)2-5(8)6(3)9;/h9H,2H2,1H3;1H2 |
InChI Key: | SVCSJWWJZOZKLI-UHFFFAOYSA-N |
Boiling Point: | 362.7 °C at 760 mmHg |
Appearance: | White to yellow solid |
MDL: | MFCD00167311 |
LogP: | 0.29600 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
KR-101627546-B1 | Protocatechuic acid derivatives with lipase inhibition activity and use therof | 20141128 |
CA-2798920-A1 | Detection of nicotine metabolites | 20100513 |
CA-2798920-C | Detection of nicotine metabolites | 20100513 |
EP-2569629-B1 | Detection of nicotine metabolites | 20100513 |
US-2013130396-A1 | Detection of Nicotine Metabolites | 20100513 |
Complexity: | 212 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 144.04225873 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 144.04225873 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 55.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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