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1,4-Butanediol
CAS: 110-63-4 | C4H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-63-4
Molecular Formula:
C4H10O2
Molecular Mass:
90.12 g/mol
Names and Synonyms:
1,4-Butanediol
1,4-Butanediol
Diol 14B
1,4-Butylene glycol
1,4-Dihydroxybutane
Sucol B
Tetramethylene glycol
1,4-Tetramethylene glycol
Tetramethylene 1,4-diol
Butylene glycol
Polycure D
Dabco DBO
Vibracure A 250
NSC 406696
ZM 0025
1,4BD
14BG
Addolink B
U 7085
Bio-BDO
B 0680
Identifiers:
SMILES:
OCCCCO
InChI:
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
Key Properties
Boiling Point
230 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
20.1 °C
CAS Common Chemistry
Density
1.02 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 | 90.12 g/mol | CAS Common Chemistry |
| 90.122 g/mol | RDKit | |
| 90.06807956 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0171 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Butanediol | CAS Common Chemistry |
| Boiling Point | 230 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WERYXYBDKMZEQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.1 °C | CAS Common Chemistry |
| Name | 1,4-Butanediol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.24880000000000008 | RDKit |
| Molar Refractivity | 23.405599999999993 | RDKit |
