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3-Heptanol
CAS: 589-82-2 | C7H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-82-2
Molecular Formula:
C7H16O
Molecular Mass:
116.20 g/mol
Names and Synonyms:
3-Heptanol
3-Heptanol
3-Hydroxyheptane
1-Ethyl-1-pentanol
(±)-3-Heptanol
DL-3-Heptanol
NSC 2586
Identifiers:
SMILES:
CCCCC(O)CC
InChI:
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
Key Properties
Boiling Point
66 °C
CAS Common Chemistry
Melting Point
187 °C
CAS Common Chemistry
Density
0.83 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 | 116.20 g/mol | CAS Common Chemistry |
| 116.20399999999998 g/mol | RDKit | |
| 116.120115132 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8251 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Heptanol | CAS Common Chemistry |
| Boiling Point | 66 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZKSECIXORKHQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | 3-Heptanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9475 | RDKit |
| Molar Refractivity | 35.822799999999994 | RDKit |
