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1-Butanol
CAS: 71-36-3 | C4H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71-36-3
Molecular Formula:
C4H10O
Molecular Weight:
74.12299999999999 g/mol
Names and Synonyms:
1-Butanol
Synonym
1-Butanol
Synonym
Butyl alcohol
Synonym
Butanol
Synonym
n-Butanol
Synonym
n-Butyl alcohol
Synonym
Butyl hydroxide
Synonym
CCS 203
Synonym
Methylolpropane
Synonym
Propylcarbinol
Synonym
Hemostyp
Synonym
1-Butyl alcohol
Synonym
NSC 62782
Synonym
Identifiers:
SMILES:
CCCCO
InChI:
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 74.12 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Butanol None | Legacy Database |
| cas-boiling-point | 117.7 °C None | Legacy Database |
| cas-canonical-smile | OCCCC None | Legacy Database |
| cas-density | 0.8098 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -89.8 °C None | Legacy Database |
| cas-name | 1-Butanol None | Legacy Database |
| wikipedia-name | 1-Butanol None | Legacy Database |
| LogP | 0.7787999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.12299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.993799999999997 | RDKit |