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Heptanophenone
CAS: 1671-75-6 | C13H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1671-75-6
Molecular Formula:
C13H18O
Molecular Mass:
190.29 g/mol
Names and Synonyms:
Heptanophenone
1-Heptanone, 1-phenyl-
Heptanophenone
1-Phenyl-1-heptanone
Enanthophenone
Hexyl phenyl ketone
1-Phenylheptanone
n-Hexyl phenyl ketone
1-Oxo-1-phenylheptane
Phenyl hexanyl ketone
Identifiers:
SMILES:
CCCCCCC(=O)c1ccccc1
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
Key Properties
Boiling Point
283.3 °C
CAS Common Chemistry
Melting Point
16.4 °C
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28600000000003 g/mol | RDKit | |
| 190.135765196 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9792 g/cm3 @ Temp: 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 |
| Molar Refractivity | 59.531500000000044 | RDKit |
