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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 Mass:
74.12 g/mol
Names and Synonyms:
1-Butanol
1-Butanol
Butyl alcohol
Butanol
n-Butanol
n-Butyl alcohol
Butyl hydroxide
CCS 203
Methylolpropane
Propylcarbinol
Hemostyp
1-Butyl alcohol
NSC 62782
Identifiers:
SMILES:
CCCCO
InChI:
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
Key Properties
Boiling Point
117.7 °C
CAS Common Chemistry
Melting Point
-89.8 °C
CAS Common Chemistry
Density
0.81 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 | 74.12 g/mol | CAS Common Chemistry |
| 74.12299999999999 g/mol | RDKit | |
| 74.07316494 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8098 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Butanol | CAS Common Chemistry |
| Boiling Point | 117.7 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -89.8 °C | CAS Common Chemistry |
| Name | 1-Butanol | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.7787999999999999 | RDKit |
| Molar Refractivity | 21.993799999999997 | RDKit |
