≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1CCC2C(C1)CCC(=O)O2 |
|---|---|
| IUPAC Name | 3,4,4a,5,6,7,8,8a-octahydrochromen-2-one |
| InChIKey | MSFLYJIWLHSQLG-UHFFFAOYSA-N |
| INCHI | 1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2 |
| Isomeric SMILES | C1CCC2C(C1)CCC(=O)O2 |
| Alternate CAS | 4430-31-3 |
| PubChem CID | 20487 |
| Molecular Weight | 154.21 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzopyrans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzopyrans |
| Alternative Parents | Delta valerolactones Oxanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Benzopyran - Delta_valerolactone - Delta valerolactone - Oxane - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
| External Descriptors | Not available |
| Molecular Weight | 154.210 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 154.099 Da |
| Monoisotopic Mass | 154.099 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 165.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
