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Molecule
Heptanophenone
CAS: 1671-75-6 · C13H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1671-75-6
- Molecular Formula
- C13H18O
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
1671-75-6
SMILES
CCCCCCC(=O)c1ccccc1
InChI Key
UXMQORVHJMUQFD-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
Names and Synonyms
- Heptanophenone Common Name
- 1-Heptanone, 1-phenyl- Synonym
- Heptanophenone Synonym
- 1-Phenyl-1-heptanone Synonym
- Enanthophenone Synonym
- Hexyl phenyl ketone Synonym
- 1-Phenylheptanone Synonym
- n-Hexyl phenyl ketone Synonym
- 1-Oxo-1-phenylheptane Synonym
- Phenyl hexanyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28600000000003 g/mol | RDKit | |
| 190.286 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9792 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 283.3 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UXMQORVHJMUQFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16.4 °C | CAS Common Chemistry |
| Name | Heptanophenone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.8397000000000023 | RDKit |
| 3.8397 | RDKit | |
| Molar Refractivity | 59.531500000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 190.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 190.29 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O.
