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3-Hepten-2-One
CAS: 1119-44-4 | C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1119-44-4
Molecular Formula:
C7H12O
Molecular Mass:
112.17 g/mol
Names and Synonyms:
3-Hepten-2-One
3-Hepten-2-one
Identifiers:
SMILES:
CCCC=CC(C)=O
InChI:
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
157 °C
CAS Common Chemistry
Density
0.85 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 | 112.17 g/mol | CAS Common Chemistry |
| 112.17199999999998 g/mol | RDKit | |
| 112.088815004 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.853 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 157 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHHZQADGLDKIPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Hepten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9317 | RDKit |
| Molar Refractivity | 34.72899999999999 | RDKit |
