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Molecule
1-Pyrrolidinepropanol
CAS: 19748-66-4 · C7H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19748-66-4
- Molecular Formula
- C7H15NO
- Molecular Mass
- 129.20 g/mol
Identifiers
CAS Registry Number
19748-66-4
SMILES
OCCCN1CCCC1
InChI Key
ZMJQROKRSPSLFH-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO/c9-7-3-6-8-4-1-2-5-8/h9H,1-7H2
Names and Synonyms
- 1-Pyrrolidinepropanol Systematic Name
- 1-Pyrrolidinepropanol Synonym
- 3-(1-Pyrrolidyl)-1-propanol Synonym
- 3-(1-Pyrrolidinyl)propanol Synonym
- 3-Pyrrolidino-1-propanol Synonym
- N-(3-Hydroxypropyl)pyrrolidine Synonym
- 3-(Pyrrolidin-1-yl)propan-1-ol Synonym
- 1-(3-Hydroxypropyl)pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OCCCN1CCCC1 | CAS Common Chemistry |
| Molecular Mass | 129.20 g/mol | CAS Common Chemistry |
| 129.203 g/mol | RDKit | |
| InChI | InChI=1S/C7H15NO/c9-7-3-6-8-4-1-2-5-8/h9H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMJQROKRSPSLFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pyrrolidinepropanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 0.4645999999999999 | RDKit |
| 0.4646 | RDKit | |
| Molar Refractivity | 37.3768 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.1153641 g/mol | RDKit |
| Boiling Point | 98 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 129.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15NO.
