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2-Heptyn-1-Ol
CAS: 1002-36-4 | C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1002-36-4
Molecular Formula:
C7H12O
Molecular Weight:
112.17199999999998 g/mol
Names and Synonyms:
2-Heptyn-1-Ol
2-Heptyn-1-ol
3-Butylpropargyl alcohol
2-Heptynol
Identifiers:
SMILES:
CCCCC#CCO
InChI:
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3
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 |
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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 | 112.17199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.088815004 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 | 2 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 | 1.1723000000000001 | RDKit |
| molecular_mass | 112.17 g/mol | Legacy Database |
| density | 0.89 g/cm³ | Legacy Database |
| cas-boiling-point | 113-116 °C @ Press: 56 Torr None | Legacy Database |
| cas-canonical-smile | OCC#CCCCC None | Legacy Database |
| cas-density | 0.8854 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OGDYROFIIXDTQK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Heptyn-1-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.38679999999999 | RDKit |
