6,6,9-Trimethyl-3-pentyl-1H-dibenzo[b,d]pyran-1,4(6H)-dione
Basic information
- CAS
731773-46-9- Standard SMILES
CCCCCC1=CC(=O)C2=C(OC(C)(C)c3ccc(C)cc32)C1=O- InChIKey
UFDYTRQMIXJHTH-UHFFFAOYSA-N- Molecular formula
- C21H24O3
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.17254462
Names & identifiers
- Preferred name
- 6,6,9-Trimethyl-3-pentyl-1H-dibenzo[b,d]pyran-1,4(6H)-dione
- IUPAC
- 6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,4-dione
- English name
- 1H-Dibenzo[b,d]pyran-1,4(6H)-dione, 6,6,9-trimethyl-3-pentyl-
- Molecular formula
- C21H24O3
- Molecular weight
- 324.41
Names & synonyms
CBNQHU-345CHEMBL127671731773-46-96,6,9-Trimethyl-3-pentyl-1H-dibenzo[b,d]pyran-1,4(6H)-dioneSCHEMBL12703115SCHEMBL29387883DTXSID101029797BDBM50541571HY-W716865Q56361596,6,9-trimethyl-3-pentyl-1H-benzo[c]chromene-1,4(6H)-dione
Show more names
1H-Dibenzo[b,d]pyran-1,4(6H)-dione, 6,6,9-trimethyl-3-pentyl-
HU-345; CBNQ; 6,6,9-trimethyl-3-pentyl-1H-dibenzo[b,d]pyran-1,4(6H)-dione
Database identifiers
- CAS
731773-46-9- PubChem CID
- 11198119
- DTXSID
DTXSID101029797- ChEMBL
CHEMBL127671
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 609
Physicochemical properties
- Melting point
- 81 · 81-82 °C(Solv: heptane (142-82-5))
- Boiling point
- 466.6 · 466.6±45.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- solubility
- 1 mg/ml; · DMSO: 1 mg/ml; Ethanol: 1 mg/ml
- form
- A crystalline solid
Chemistry & industry
Applications
DescriptionCBNQ is an analytical reference standard categorized as an oxidative product of cannabinol (CBN).1 This product is intended for research and forensic applications.
Uses6,6,9-Trimethyl-3-pentyl-1H-dibenzo[b,d]pyran-1,4(6H)-dione is a degradation compound of 9-Tetrahydro Cannabinol (T293200), the principal active constituent of cannabis.
Related reactions
0 records
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Compound notes
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