Back to Search
3-Pentanol
CAS: 584-02-1 | C5H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
584-02-1
Molecular Formula:
C5H12O
Molecular Mass:
88.15 g/mol
Names and Synonyms:
3-Pentanol
3-Pentanol
Diethyl carbinol
3-Pentyl alcohol
1-Ethyl-1-propanol
sec-Amyl alcohol
sec-Pentanol
sec-Pentyl alcohol
NSC 8654
1-Ethylpropyl alcohol
3-Hydroxypentane
Identifiers:
SMILES:
CCC(O)CC
InChI:
InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
116 °C
CAS Common Chemistry
Melting Point
-8 °C
CAS Common Chemistry
Density
0.80 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 | 88.15 g/mol | CAS Common Chemistry |
| 88.088815004 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Pentanol | CAS Common Chemistry |
| Canonical SMILES | OC(CC)CC | CAS Common Chemistry |
| Boiling Point | 116 °C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AQIXEPGDORPWBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8 °C | CAS Common Chemistry |
| Name | 3-Pentanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1673 | RDKit |
| Molar Refractivity | 26.58879999999999 | RDKit |
