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Basic information
- CAS
67694-88-6- Standard SMILES
c1ccc2c(c1)ccc1c3c(ccc12)CCC1OC31- InChIKey
QACFNHCNHLHKBN-UHFFFAOYSA-N- Molecular formula
- C18H14O
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.10446507
Names & identifiers
- Preferred name
- 3,4-Epoxy-1,2,3,4-tetrahydrochrysene
- IUPAC
- 4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
- English name
- 3,4-Epoxy-1,2,3,4-tetrahydrochrysene
- Molecular formula
- C18H14O
- Molecular weight
- 246.30316
Names & synonyms
3,4-Epoxy-1,2,3,4-tetrahydrochrysene67694-88-6RefChem:9106491,2,3,4-tetrahydrochrysene-3,4-epoxideBRN 4694194(+)-Chrysene-H4-3,4-epoxide(-)-Chrysene-H4-3,4-epoxideBRN 4694193(+)-3,4-Epoxy-1,2,3,4-tetrahydrochrysene(-)-3,4-Epoxy-1,2,3,4-tetrahydrochryseneCHRYSENE, 1,2,3,4-TETRAHYDRO-3,4-EPOXY-, (+)-CHRYSENE, 1,2,3,4-TETRAHYDRO-3,4-EPOXY-, (-)-
Show more names
CHRYSENE, 1,2,3,4-TETRAHYDRO-3,4-EPOXY-SCHEMBL27692416DTXSID8098704280433-99-480434-00-07,8,8a,9a-tetrahydrochryseno[3,4-b]oxirene
Database identifiers
- CAS
67694-88-6、80433-99-4、80434-00-0- PubChem CID
- 49963
- DTXSID
DTXSID80987042- Nikkaji
- J86.735G、J86.736E、J92.344C
Properties
Computed structural propertiesFilling in
- XLogP
- 4.3
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Boiling point
- 329.31 °C · 329.31°C (rough estimate)
- Density
- 1.1067 · 1.1067 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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