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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
Names and Synonyms:
Dimethyl Adipate
Hexanedioic acid, 1,6-dimethyl ester
Adipic acid, dimethyl ester
Hexanedioic acid, dimethyl ester
Dimethyl adipate
Methyl adipate
Dimethyl hexanedioate
DBE 6
NSC 11213
Adipinic acid dimethyl ester
Dimethyl 1,6-hexanedioate
Identifiers:
SMILES:
COC(=O)CCCCC(=O)OC
InChI:
InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
Key Properties
Boiling Point
115 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
10.3 °C
CAS Common Chemistry
Density
1.06 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 | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| 174.089208928 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0600 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_adipate | CAS Common Chemistry |
| Boiling Point | 115 °C @ Press: 13 Torr | 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 |
| LogP | 0.8927999999999998 | RDKit |
| Molar Refractivity | 42.500000000000014 | RDKit |
