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Molecule
Dimethyl Adipate
CAS: 627-93-0 · C8H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 627-93-0
- Molecular Formula
- C8H14O4
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
627-93-0
SMILES
COC(=O)CCCCC(=O)OC
InChI Key
UDSFAEKRVUSQDD-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
Names and Synonyms
- Dimethyl Adipate Synonym
- Hexanedioic acid, 1,6-dimethyl ester Synonym
- Adipic acid, dimethyl ester Synonym
- Hexanedioic acid, dimethyl ester Synonym
- Dimethyl adipate Synonym
- Methyl adipate Synonym
- Dimethyl hexanedioate Synonym
- DBE 6 Synonym
- NSC 11213 Synonym
- Adipinic acid dimethyl ester Synonym
- Dimethyl 1,6-hexanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0600 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_adipate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10.3 °C | CAS Common Chemistry |
| Name | Dimethyl adipate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.8927999999999998 | RDKit |
| 0.8928 | RDKit | |
| Molar Refractivity | 42.500000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 174.089208928 g/mol | RDKit |
| Boiling Point | 115 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 174.20 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4.
