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Molecule
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
Identifiers
CAS Registry Number
110-63-4
SMILES
OCCCCO
InChI Key
WERYXYBDKMZEQL-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
Names and Synonyms
- 1,4-Butanediol Synonym
- 1,4-Butanediol Synonym
- Diol 14B Synonym
- 1,4-Butylene glycol Synonym
- 1,4-Dihydroxybutane Synonym
- Sucol B Synonym
- Tetramethylene glycol Synonym
- 1,4-Tetramethylene glycol Synonym
- Tetramethylene 1,4-diol Synonym
- Butylene glycol Synonym
- Polycure D Synonym
- Dabco DBO Synonym
- Vibracure A 250 Synonym
- NSC 406696 Synonym
- ZM 0025 Synonym
- 1,4BD Synonym
- 14BG Synonym
- Addolink B Synonym
- U 7085 Synonym
- Bio-BDO Synonym
- B 0680 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.12 g/mol | CAS Common Chemistry |
| 90.122 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0171 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Butanediol | 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 |
| -0.2488 | RDKit | |
| Molar Refractivity | 23.405599999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.06807956 g/mol | RDKit |
| Boiling Point | 230 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 90.12 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O2.
