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Molecule
1-Heptadecanol
CAS: 1454-85-9 · C17H36O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1454-85-9
- Molecular Formula
- C17H36O
- Molecular Mass
- 256.47 g/mol
Identifiers
CAS Registry Number
1454-85-9
SMILES
CCCCCCCCCCCCCCCCCO
InChI Key
GOQYKNQRPGWPLP-UHFFFAOYSA-N
InChI
InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3
Names and Synonyms
- 1-Heptadecanol Synonym
- 1-Heptadecanol Synonym
- Heptadecyl alcohol Synonym
- n-Heptadecanol Synonym
- n-Heptadecyl alcohol Synonym
- NSC 3921 Synonym
- Margaric alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.47 g/mol | CAS Common Chemistry |
| 256.4739999999999 g/mol | RDKit | |
| 256.474 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Heptadecanol | CAS Common Chemistry |
| Boiling Point | 333 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GOQYKNQRPGWPLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53.8 °C | CAS Common Chemistry |
| Name | 1-Heptadecanol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 5.8501000000000065 | RDKit |
| 5.8501 | RDKit | |
| Molar Refractivity | 82.01480000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 256.276615772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 256.47 g/mol. Edit any field — others recompute live.
