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Molecule
3-Isopropoxypropylamine
CAS: 2906-12-9 · C6H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2906-12-9
- Molecular Formula
- C6H15NO
- Molecular Mass
- 117.19 g/mol
Identifiers
CAS Registry Number
2906-12-9
SMILES
CC(C)OCCCN
InChI Key
VHYUNSUGCNKWSO-UHFFFAOYSA-N
InChI
InChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3
Names and Synonyms
- 3-Isopropoxypropylamine Systematic Name
- 1-Propanamine, 3-(1-methylethoxy)- Synonym
- Propylamine, 3-isopropoxy- Synonym
- 3-(1-Methylethoxy)-1-propanamine Synonym
- 3-Isopropoxypropylamine Synonym
- 3-Isopropoxy-1-propylamine Synonym
- 3-Aminopropyl isopropyl ether Synonym
- 3-Isopropoxy-1-propanamine Synonym
- NSC 815 Synonym
- [3-[(1-Methylethyl)oxy]propyl]amine Synonym
- 3-(1-Methylethoxy)propan-1-amine Synonym
- 3-(Propan-2-yloxy)propan-1-amine Synonym
- 3-Propan-2-yloxypropan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.19 g/mol | CAS Common Chemistry |
| 117.19200000000002 g/mol | RDKit | |
| 117.192 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8450 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(CCCN)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VHYUNSUGCNKWSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Isopropoxypropylamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 0.7602 | RDKit |
| Molar Refractivity | 34.75939999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 117.1153641 g/mol | RDKit |
| Boiling Point | 85-86 °C @ 102 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 117.19 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15NO.
