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Molecule
Laurocapram
CAS: 59227-89-3 · C18H35NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59227-89-3
- Molecular Formula
- C18H35NO
- Molecular Mass
- 281.48 g/mol
Identifiers
CAS Registry Number
59227-89-3
SMILES
CCCCCCCCCCCCN1CCCCCC1=O
InChI Key
AXTGDCSMTYGJND-UHFFFAOYSA-N
InChI
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3
Names and Synonyms
- Laurocapram Synonym
- 2H-Azepin-2-one, 1-dodecylhexahydro- Synonym
- 1-Dodecylhexahydro-2H-azepin-2-one Synonym
- 1-Dodecylazacycloheptan-2-one Synonym
- Azone Synonym
- Laurocapram Synonym
- N-Dodecylcaprolactam Synonym
- Azon Synonym
- 1-Dodecylazepan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.48 g/mol | CAS Common Chemistry |
| 281.4839999999999 g/mol | RDKit | |
| 281.484 g/mol | RDKit | |
| Canonical SMILES | O=C1N(CCCCC1)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXTGDCSMTYGJND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7 °C | CAS Common Chemistry |
| Name | Laurocapram | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 5.309900000000005 | RDKit |
| 5.3099 | RDKit | |
| Molar Refractivity | 86.89200000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 281.27186474 g/mol | RDKit |
| Boiling Point | 195-200 °C @ 3 Torr | CAS Common Chemistry |
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
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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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MW = 281.48 g/mol. Edit any field — others recompute live.
