3,3,5,6,7-Pentamethyl-1-indanone
Basic information
- CAS
16204-69-6- Standard SMILES
Cc1cc2c(c(C)c1C)C(=O)CC2(C)C- InChIKey
LJWSSBMIPRWJRH-UHFFFAOYSA-N- Molecular formula
- C14H18O
- Average molar mass
- 202.29 g/mol
- Monoisotopic mass
- 202.13576519
Names & identifiers
- Preferred name
- 3,3,5,6,7-Pentamethyl-1-indanone
- IUPAC
- 3,3,5,6,7-pentamethyl-2H-inden-1-one
- English name
- 3,3,5,6,7-Pentamethyl-1-indanone
- Molecular formula
- C14H18O
- Molecular weight
- 202.29
Names & synonyms
3,3,5,6,7-Pentamethyl-1-indanone16204-69-6DTXSID30345451RefChem:1065573DTXCID202965243,3,5,6,7-pentamethyl-2H-inden-1-one1-Indanone, 3,3,5,6,7-pentamethyl-3,3,5,6,7-pentamethyl-2,3-dihydro-1H-inden-1-oneLJWSSBMIPRWJRH-UHFFFAOYSA-N3,3,5,6,7-Pentamethyl-indan-1-one3,3,5,6,7-Pentamethyl-1-indanone #1H-Inden-1-one, 2,3-dihydro-3,3,5,6,7-pentamethyl-
Database identifiers
- CAS
16204-69-6- PubChem CID
- 604563
- DTXSID
DTXSID30345451- Nikkaji
- J110.654F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 279
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 103.5 · 103.5-104 °C
- Boiling point
- 327.7 · 327.7±42.0 °C(Predicted)
- Density
- 1 · 1.000±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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