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Molecule
1-Methyl Octanedioate
CAS: 3946-32-5 · C9H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3946-32-5
- Molecular Formula
- C9H16O4
- Molecular Mass
- 188.22 g/mol
Identifiers
CAS Registry Number
3946-32-5
SMILES
COC(=O)CCCCCCC(=O)O
InChI Key
KOVPXZDUVJGGFU-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
Names and Synonyms
- 1-Methyl Octanedioate Synonym
- Octanedioic acid, 1-methyl ester Synonym
- Suberic acid, monomethyl ester Synonym
- Octanedioic acid, monomethyl ester Synonym
- Suberic acid, methyl ester Synonym
- 1-Methyl octanedioate Synonym
- Monomethyl suberate Synonym
- Methyl 7-carboxyheptanoate Synonym
- Methyl 1,8-octanedionate Synonym
- 8-Methoxy-8-oxooctanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.223 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.047 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCCCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KOVPXZDUVJGGFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17-19 °C | CAS Common Chemistry |
| Name | 1-Methyl octanedioate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 1.5846 | RDKit |
| Molar Refractivity | 47.35380000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 188.104858992 g/mol | RDKit |
| Boiling Point | 146-150 °C @ 1 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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MW = 188.22 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
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