1,4-butanediol | SBID = 1431 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 40.5 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -0.8 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 75.4 | ||
| Sum Formula: | C4H10O2 | ||
| M / g/mol: | 90.12 | ||
| Complexity: | 17.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: 1,4-butanediol
- Preferred Abbreviation: 1,4-Butandiol
- IUPAC Name: butane-1,4-diol
- CAS: 110-63-4
- CID: 8064
- InChiKey: WERYXYBDKMZEQL-UHFFFAOYSA-N
- InChi: InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
- CanoSmiles: C(CCO)CO
- IsoSmiles: C(CCO)CO
