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Molecule
Ethylene Brassylate
CAS: 105-95-3 · C15H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-95-3
- Molecular Formula
- C15H26O4
- Molecular Mass
- 270.37 g/mol
Identifiers
CAS Registry Number
105-95-3
SMILES
O=C1CCCCCCCCCCCC(=O)OCCO1
InChI Key
XRHCAGNSDHCHFJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2
Names and Synonyms
- Ethylene Brassylate Common Name
- 1,4-Dioxacycloheptadecane-5,17-dione Synonym
- Tridecanedioic acid, cyclic ethylene ester Synonym
- Ethylene glycol, cyclic tridecanedioate Synonym
- Ethylene brassylate Synonym
- Musk T Synonym
- Astratone Synonym
- Cyclic ethylene tridecanedioate Synonym
- Cyclic ethylene glycol tridecanedioate Synonym
- Emeressence 1150 Synonym
- NSC 46155 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.37 g/mol | CAS Common Chemistry |
| 270.3689999999999 g/mol | RDKit | |
| 270.369 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.018 g/cm3 @ 60 °C | CAS Common Chemistry | |
| Boiling Point | 139-142 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCCOC(=O)CCCCCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XRHCAGNSDHCHFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -8 °C | CAS Common Chemistry |
| Name | Ethylene brassylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 3.377500000000002 | RDKit |
| 3.3775 | RDKit | |
| Molar Refractivity | 72.70500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 270.183109312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 270.37 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
