1-Butanol | SBID = 992 | Compound |
Structure
Molecular Properties
| Interactions: | 6 | ||
| PubChem TPSA/Å2: | 20.2 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.9 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 1.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 67.4 | ||
| Sum Formula: | C4H10O | ||
| M / g/mol: | 74.12 | ||
| Complexity: | 13.0 | ||
| Number of Conformers: | 8.0 |
Identifiers
- Tags: typical guest
- Name: 1-Butanol
- Preferred Abbreviation: 1-Butanol
- IUPAC Name: butan-1-ol
- CAS: 71-36-3
- CID: 263
- InChiKey: LRHPLDYGYMQRHN-UHFFFAOYSA-N
- InChi: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
- CanoSmiles: CCCCO
- IsoSmiles: CCCCO
