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Molecule
2-Butyn-1-Ol, 4-(Diethylamino)-, 1-Acetate
CAS: 22396-77-6 · C10H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22396-77-6
- Molecular Formula
- C10H17NO2
- Molecular Mass
- 183.25 g/mol
Identifiers
CAS Registry Number
22396-77-6
SMILES
CCN(CC)CC#CCOC(C)=O
InChI Key
AQEDWWHCJSXKHP-UHFFFAOYSA-N
InChI
InChI=1S/C10H17NO2/c1-4-11(5-2)8-6-7-9-13-10(3)12/h4-5,8-9H2,1-3H3
Names and Synonyms
- 2-Butyn-1-Ol, 4-(Diethylamino)-, 1-Acetate Systematic Name
- 2-Butyn-1-ol, 4-(diethylamino)-, 1-acetate Synonym
- 2-Butyn-1-ol, 4-(diethylamino)-, acetate (ester) Synonym
- 2-Butyn-1-ol, 4-diethylamino-, acetate Synonym
- 4-Diethylamino-2-butynyl acetate Synonym
- 1-Acetoxy-4-diethylamino-2-butyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.25 g/mol | CAS Common Chemistry |
| 183.25099999999998 g/mol | RDKit | |
| 183.251 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC#CCN(CC)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO2/c1-4-11(5-2)8-6-7-9-13-10(3)12/h4-5,8-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AQEDWWHCJSXKHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butyn-1-ol, 4-(diethylamino)-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 0.8947 | RDKit |
| Molar Refractivity | 52.19700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 183.125928784 g/mol | RDKit |
| Boiling Point | 94 °C @ 0.5 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 = 183.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO2.
