Basic information
- CAS
68151-08-6- Standard SMILES
O=C1CCCc2c1c1c3c(ccc4c3c2CCC4)CCC1- InChIKey
UIJOUFUKJPLQEK-UHFFFAOYSA-N- Molecular formula
- C20H20O
- Average molar mass
- 276.4 g/mol
- Monoisotopic mass
- 276.15141526
Names & identifiers
- Preferred name
- 1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one
- IUPAC
- 2,3,6,7,8,10,11,12-octahydro-1H-benzo[e]pyren-9-one
- English name
- 1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one
- Molecular formula
- C20H20O
- Molecular weight
- 276.37
Names & synonyms
68151-08-61,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one2,3,6,7,8,10,11,12-octahydro-1H-benzo[e]pyren-9-one1,2,3,6,7,8,11,12-Octahydrobenzo(e)pyren-9(10H)-one1,3,6,7,8,10,11,12-Octahydrobenzo[e]pyren-9(2H)-oneBenzo[e]pyren-9(2H)-one, 1,3,6,7,8,10,11,12-octahydro-EINECS 268-853-35HKW82AUN3SCHEMBL8928077DTXSID80218328AKOS015889003NS00036451
Show more names
1,2,3,6,7,11,12-octahydrobenzo[e]pyren-9[10H]-one1,2,3,6,7,8,11,12-OCTAHYDROBENZO(E)PYREN-(10H)-ONE9-OXO-1,2,3,6,7,8,9,10,11,12-DECAHYDROBENZO[E]PYRENE1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one,99+%1,2,3,6,7,8,11,12-OCTAHYDROBENZOEaPYREN-- 9(10H)-ONE, 99+%
ST504066661,3,6,7,8,10,11,12-Octahydro-2H-benzo[e]pyren-9-one1,3,6,7,8,10,11,12-Octahydrobenzo[e]pyren-9(2H)-one #1,2,3,6,7,8,11,12-Octahydrobenzo[e]pyren-9(10H)-one, 95%
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 441
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 146 · 146-148 °C(lit.)
- Boiling point
- 379.28 °C · 379.28°C (rough estimate)
- Density
- 1.0163 · 1.0163 (rough estimate)
- refractive index
- 1.488 · 1.4880 (estimate)
- FDA UNII
- 5 HKW82AUN3 · 5HKW82AUN3
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- safety_code
- 24/25
Chemistry & industry
Suppliers1 total
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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