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Hexadecanolide
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
Names and Synonyms:
Hexadecanolide
Oxacycloheptadecan-2-one
ω-Hexadecalactone
Hexadecanoic acid, 16-hydroxy-, o-lactone
Hexadecanoic acid, 16-hydroxy-, ο-lactone
Hexadecanolide
Dihydroambrettolide
1,16-Hexadecanolide
16-Hexadecanolactone
Juniperic acid lactone
Cyclohexadecanolide
Hexadecanolactone
NSC 33546
1-Oxacycloheptadecan-2-one
Identifiers:
SMILES:
O=C1CCCCCCCCCCCCCCCO1
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
Key Properties
Boiling Point
127-129 °C @ Press: 2.5 Torr
CAS Common Chemistry
Melting Point
33.5-33.8 °C @ Solvent: Ethanol, 80%
CAS Common Chemistry
Density
0.93 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.41 g/mol | CAS Common Chemistry |
| 254.4139999999999 g/mol | RDKit | |
| 254.2245802 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9324 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 127-129 °C @ Press: 2.5 Torr | 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 |
| Molar Refractivity | 75.59700000000007 | RDKit |
