Back to Search
4-Heptanone
CAS: 123-19-3 | C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-19-3
Molecular Formula:
C7H14O
Molecular Mass:
114.19 g/mol
Names and Synonyms:
4-Heptanone
4-Heptanone
Butyrone
Dipropyl ketone
GBL
Propyl ketone
Di-n-Propyl ketone
4-Oxoheptane
NSC 8692
Identifiers:
SMILES:
CCCC(=O)CCC
InChI:
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
144-146 °C
CAS Common Chemistry
Melting Point
-33 °C
CAS Common Chemistry
Density
0.80 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 | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999999 g/mol | RDKit | |
| 114.104465068 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Heptanone | CAS Common Chemistry |
| Boiling Point | 144-146 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCFAJYNVAYBARA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -33 °C | CAS Common Chemistry |
| Name | 4-Heptanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1557000000000004 | RDKit |
| Molar Refractivity | 34.822999999999986 | RDKit |
