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Molecule
Hexanedioic Acid, 1,6-Dimethyl Ester, Mixt. With 1,4-Dimethyl Butanedioate And 1,5-Dimethyl Pentanedioate
CAS: 95481-62-2 · C21H36O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95481-62-2
- Molecular Formula
- C21H36O12
- Molecular Mass
- 480.51 g/mol
Identifiers
CAS Registry Number
95481-62-2
SMILES
COC(=O)CCC(=O)OC.COC(=O)CCCC(=O)OC.COC(=O)CCCCC(=O)OC
InChI Key
QYMFNZIUDRQRSA-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4.C7H12O4.C6H10O4/c1-11-7(9)5-3-4-6-8(10)12-2;1-10-6(8)4-3-5-7(9)11-2;1-9-5(7)3-4-6(8)10-2/h3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3
Names and Synonyms
- Hexanedioic Acid, 1,6-Dimethyl Ester, Mixt. With 1,4-Dimethyl Butanedioate And 1,5-Dimethyl Pentanedioate Systematic Name
- Hexanedioic acid, 1,6-dimethyl ester, mixt. with 1,4-dimethyl butanedioate and 1,5-dimethyl pentanedioate Synonym
- Hexanedioic acid, dimethyl ester, mixt. with dimethyl butanedioate and dimethyl pentanedioate Synonym
- Butanedioic acid, dimethyl ester, mixt. contg. Synonym
- Pentanedioic acid, dimethyl ester, mixt. contg. Synonym
- HDBE Synonym
- Rhodasolv RPDE NA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.51 g/mol | CAS Common Chemistry |
| 480.5070000000004 g/mol | RDKit | |
| 480.507 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCC(=O)OC.O=C(OC)CCCC(=O)OC.O=C(OC)CCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4.C7H12O4.C6H10O4/c1-11-7(9)5-3-4-6-8(10)12-2;1-10-6(8)4-3-5-7(9)11-2;1-9-5(7)3-4-6(8)10-2/h3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QYMFNZIUDRQRSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanedioic acid, 1,6-dimethyl ester, mixt. with 1,4-dimethyl butanedioate and 1,5-dimethyl pentanedioate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 157.79999999999998 Ų | RDKit |
| 157.8 Ų | RDKit | |
| LogP | 1.5081000000000004 | RDKit |
| 1.5081 | RDKit | |
| Molar Refractivity | 113.64900000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 480.2206765919999 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
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.
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MW = 480.51 g/mol. Edit any field — others recompute live.
