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Molecule
Hexadecanolactone
CAS: 109-29-5 · C16H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109-29-5
- Molecular Formula
- C16H30O2
- Molecular Mass
- 254.41 g/mol
Identifiers
CAS Registry Number
109-29-5
SMILES
O=C1CCCCCCCCCCCCCCCO1
InChI Key
LOKPJYNMYCVCRM-UHFFFAOYSA-N
InChI
InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2
Names and Synonyms
- Hexadecanolactone Synonym
- Hexadecanolide Synonym
- Oxacycloheptadecan-2-one Synonym
- ω-Hexadecalactone Synonym
- Hexadecanoic acid, 16-hydroxy-, o-lactone Synonym
- Hexadecanoic acid, 16-hydroxy-, ο-lactone Synonym
- Hexadecanolide Synonym
- Dihydroambrettolide Synonym
- 1,16-Hexadecanolide Synonym
- 16-Hexadecanolactone Synonym
- Juniperic acid lactone Synonym
- Cyclohexadecanolide Synonym
- NSC 33546 Synonym
- 1-Oxacycloheptadecan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.41 g/mol | CAS Common Chemistry |
| 254.4139999999999 g/mol | RDKit | |
| 254.414 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9324 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OCCCCCCCCCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LOKPJYNMYCVCRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33.5-33.8 °C @ Solvent: Ethanol, 80% | CAS Common Chemistry |
| Name | Hexadecanolide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.004600000000004 | RDKit |
| 5.0046 | RDKit | |
| 5.36 | chempirical lib | |
| Molar Refractivity | 75.59700000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 254.2245802 g/mol | RDKit |
| Boiling Point | 127-129 °C @ 2.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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 |
|---|
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 = 254.41 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H30O2.
