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2-Ethyl-1-Butanol
CAS: 97-95-0 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-95-0
Molecular Formula:
C6H14O
Molecular Mass:
102.18 g/mol
Names and Synonyms:
2-Ethyl-1-Butanol
1-Butanol, 2-ethyl-
2-Ethyl-1-butanol
2-Ethylbutyl alcohol
3-Methylolpentane
Pseudohexyl alcohol
NSC 8858
Identifiers:
SMILES:
CCC(CC)CO
InChI:
InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3
Key Properties
Boiling Point
146.27 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
<-15 °C
CAS Common Chemistry
Density
0.83 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999999 g/mol | RDKit | |
| 102.104465068 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8326 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Ethyl-1-butanol | CAS Common Chemistry |
| Boiling Point | 146.27 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZYRSLHNPKPEFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-15 °C | CAS Common Chemistry |
| Name | 2-Ethyl-1-butanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.4149 | RDKit |
| Molar Refractivity | 31.15779999999998 | RDKit |
