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Molecule
1-Pentadecanol
CAS: 629-76-5 · C15H32O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 629-76-5
- Molecular Formula
- C15H32O
- Molecular Mass
- 228.42 g/mol
Identifiers
CAS Registry Number
629-76-5
SMILES
CCCCCCCCCCCCCCCO
InChI Key
REIUXOLGHVXAEO-UHFFFAOYSA-N
InChI
InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3
Names and Synonyms
- 1-Pentadecanol Systematic Name
- 1-Pentadecanol Synonym
- Pentadecanol Synonym
- Pentadecyl alcohol Synonym
- n-1-Pentadecanol Synonym
- n-Pentadecanol Synonym
- Alfol 15 Synonym
- NSC 66446 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.42 g/mol | CAS Common Chemistry |
| 228.41999999999993 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8364 g/cm3 @ 22.4 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Pentadecanol | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=REIUXOLGHVXAEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 1-Pentadecanol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 5.069900000000006 | RDKit |
| 5.0699 | RDKit | |
| Molar Refractivity | 72.78080000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 228.24531564400002 g/mol | RDKit |
| Boiling Point | 122-125 °C @ 0.35 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 228.42 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
