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Molecule
1-Hexanol
CAS: 111-27-3 · C6H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-27-3
- Molecular Formula
- C6H14O
- Molecular Mass
- 102.18 g/mol
Identifiers
CAS Registry Number
111-27-3
SMILES
CCCCCCO
InChI Key
ZSIAUFGUXNUGDI-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
Names and Synonyms
- 1-Hexanol Systematic Name
- 1-Hexanol Synonym
- Hexyl alcohol Synonym
- Amylcarbinol Synonym
- Caproyl alcohol Synonym
- n-Hexanol Synonym
- 1-Hydroxyhexane Synonym
- n-Hexyl alcohol Synonym
- Pentylcarbinol Synonym
- 1-Hexyl alcohol Synonym
- Hexanol Synonym
- n-Hexan-1-ol Synonym
- Epal 6 Synonym
- NSC 9254 Synonym
- Kalcohl 0698 Synonym
- Hexan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.17699999999999 g/mol | RDKit | |
| 102.177 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8153 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Hexanol | CAS Common Chemistry |
| Canonical SMILES | OCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44.6 °C | CAS Common Chemistry |
| Name | 1-Hexanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.559 | RDKit |
| Molar Refractivity | 31.22779999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.104465068 g/mol | RDKit |
| Boiling Point | 157 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 102.18 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O.
