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3-Methyl-1-Pentanol
CAS: 589-35-5 | C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-35-5
Molecular Formula:
C6H14O
Molecular Weight:
102.17699999999999 g/mol
Names and Synonyms:
3-Methyl-1-Pentanol
3-Ethylbutanol
NSC 9466
(±)-3-Methyl-1-pentanol
(DL)-3-Methylpentyl alcohol
3-Methylpentanol
3-Ethyl-1-butanol
2-Ethyl-4-butanol
3-Methyl-1-pentanol
1-Pentanol, 3-methyl-
Identifiers:
SMILES:
CCC(C)CCO
InChI:
InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.17699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4149 | RDKit |
| molecular_mass | 102.18 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Methyl-1-pentanol None | Legacy Database |
| cas-boiling-point | 72 °C @ Press: 25 Torr None | Legacy Database |
| cas-canonical-smile | OCCC(C)CC None | Legacy Database |
| cas-density | 0.822 g/cm3 @ Temp: 27 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IWTBVKIGCDZRPL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methyl-1-pentanol None | Legacy Database |
| wikipedia-name | 3-Methyl-1-pentanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.15779999999998 | RDKit |
