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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
Names and Synonyms:
Ethylene Brassylate
1,4-Dioxacycloheptadecane-5,17-dione
Tridecanedioic acid, cyclic ethylene ester
Ethylene glycol, cyclic tridecanedioate
Ethylene brassylate
Musk T
Astratone
Cyclic ethylene tridecanedioate
Cyclic ethylene glycol tridecanedioate
Emeressence 1150
NSC 46155
Identifiers:
SMILES:
O=C1CCCCCCCCCCCC(=O)OCCO1
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
Key Properties
Boiling Point
139-142 °C
CAS Common Chemistry
Melting Point
-8 °C
CAS Common Chemistry
Density
1.02 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 | 270.37 g/mol | CAS Common Chemistry |
| 270.3689999999999 g/mol | RDKit | |
| 270.183109312 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.018 g/cm3 @ Temp: 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 |
| LogP | 3.377500000000002 | RDKit |
| Molar Refractivity | 72.70500000000006 | RDKit |
