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Molecule
1,6-Diphenyl-1,6-Hexanedione
CAS: 3375-38-0 · C18H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3375-38-0
- Molecular Formula
- C18H18O2
- Molecular Mass
- 266.34 g/mol
Identifiers
CAS Registry Number
3375-38-0
SMILES
O=C(CCCCC(=O)c1ccccc1)c1ccccc1
InChI Key
VRBLNWVVFVBNRK-UHFFFAOYSA-N
InChI
InChI=1S/C18H18O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
Names and Synonyms
- 1,6-Diphenyl-1,6-Hexanedione Synonym
- 1,6-Hexanedione, 1,6-diphenyl- Synonym
- 1,6-Diphenyl-1,6-hexanedione Synonym
- Butane, 1,4-dibenzoyl- Synonym
- 1,4-Dibenzoylbutane Synonym
- NSC 105666 Synonym
- NSC 1159 Synonym
- NSC 22675 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.34 g/mol | CAS Common Chemistry |
| 266.34000000000003 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCCC(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VRBLNWVVFVBNRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 1,6-Diphenyl-1,6-hexanedione | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.312600000000003 | RDKit |
| 4.3126 | RDKit | |
| Molar Refractivity | 80.01300000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 266.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 266.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H18O2.
