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(±)-1-Hepten-3-Ol
CAS: 4938-52-7 | C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4938-52-7
Molecular Formula:
C7H14O
Molecular Weight:
114.188 g/mol
Names and Synonyms:
(±)-1-Hepten-3-Ol
1-Vinylpentanol
NSC 93797
(±)-1-Hepten-3-ol
1-Hepten-3-ol
Identifiers:
SMILES:
C=CC(O)CCCC
InChI:
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.188 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7235 | RDKit |
| molecular_mass | 114.19 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| cas-boiling-point | 153.5-154 °C None | Legacy Database |
| cas-canonical-smile | OC(C=C)CCCC None | Legacy Database |
| cas-density | 0.835 g/cm3 @ Temp: 22 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PZKFYTOLVRCMOA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (±)-1-Hepten-3-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.72879999999999 | RDKit |
